5340 lines
293 KiB
Plaintext
5340 lines
293 KiB
Plaintext
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Date: 21/01/2021 10:29:53
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.1.105:41379
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014010 s ] [ CPU TIME: 0.910612 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044314 s ] [ CPU TIME: 2.725068 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061104 s ] [ CPU TIME: 3.731441 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.093983 s ] [ CPU TIME: 5.713149 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020195 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157441 s ] [ CPU TIME: 6.605659 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.160373 s ] [ CPU TIME: 6.799324 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020271 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.165063 s ] [ CPU TIME: 7.071055 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.168999 s ] [ CPU TIME: 7.304170 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020538 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.172678 s ] [ CPU TIME: 7.547404 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020538 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.173654 s ] [ CPU TIME: 7.614128 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022018 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.355862 s ] [ CPU TIME: 33.688482 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.366849 s ] [ CPU TIME: 34.400306 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.457930 s ] [ CPU TIME: 40.649381 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022221 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.460304 s ] [ CPU TIME: 40.817939 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 468.868727000000 s
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wall time : 8.83447098731995 s ( x 53.0726432485843 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.261066 GB ] [ VIRT MEM : 5.411537 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 9.076252 s ] [ CPU TIME: 477.023024 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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6.617647 % in 6.55422401428223 s 333.353797912598 MB
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94.85294 % in 9.26966309547424 s 350.617954254150 MB
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Molecular integrals provided:
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Size of MO map 350.620815277100 MB
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Number of MO integrals: 18363359
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cpu time : 606.530735000000 s
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wall time : 10.5671629905701 s ( x 57.3976890052000 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.132710 GB ] [ VIRT MEM : 6.338741 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.633174 s ] [ CPU TIME: 1086.992503 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.132710 GB ] [ VIRT MEM : 6.338741 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.662072 s ] [ CPU TIME: 1088.981416 s ] <<<<< ..
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.134190 GB ] [ VIRT MEM : 6.340240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.683591 s ] [ CPU TIME: 1090.461684 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.134190 GB ] [ VIRT MEM : 6.340240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.684191 s ] [ CPU TIME: 1090.503091 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137203 GB ] [ VIRT MEM : 6.343227 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 19.715549 s ] [ CPU TIME: 1092.660797 s ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137402 GB ] [ VIRT MEM : 6.343227 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.521025 s ] [ CPU TIME: 1120.993177 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137402 GB ] [ VIRT MEM : 6.343227 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.522362 s ] [ CPU TIME: 1121.086054 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.137882 GB ] [ VIRT MEM : 6.346214 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.599226 s ] [ CPU TIME: 1126.440221 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.615256 s ] [ CPU TIME: 1127.561280 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.617209 s ] [ CPU TIME: 1127.698341 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.628240 s ] [ CPU TIME: 1128.479239 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 1.148479 GB ] [ VIRT MEM : 6.363815 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 22.630221 s ] [ CPU TIME: 1128.620094 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.052372 GB ] [ VIRT MEM : 8.271049 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.715796 s ] [ CPU TIME: 1195.118783 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.052372 GB ] [ VIRT MEM : 8.271049 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.717626 s ] [ CPU TIME: 1195.145136 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.054180 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.750440 s ] [ CPU TIME: 1196.150940 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.054180 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.751270 s ] [ CPU TIME: 1196.207139 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.054852 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.777503 s ] [ CPU TIME: 1197.975518 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.054852 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.788984 s ] [ CPU TIME: 1198.766325 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.820843 s ] [ CPU TIME: 1200.965022 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.821485 s ] [ CPU TIME: 1201.009759 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.837801 s ] [ CPU TIME: 1202.133066 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.851350 s ] [ CPU TIME: 1203.065839 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.851623 s ] [ CPU TIME: 1203.085492 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.055027 GB ] [ VIRT MEM : 8.337269 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.852457 s ] [ CPU TIME: 1203.142766 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.060886 GB ] [ VIRT MEM : 8.340256 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.861337 s ] [ CPU TIME: 1203.764414 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 3.060886 GB ] [ VIRT MEM : 8.340256 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.861977 s ] [ CPU TIME: 1203.809651 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 3.061111 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.862962 s ] [ CPU TIME: 1203.862915 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.061111 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.864638 s ] [ CPU TIME: 1203.980869 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.061348 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.883213 s ] [ CPU TIME: 1205.277537 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.343243 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.883922 s ] [ CPU TIME: 1205.320432 s ] <<<<< ..
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* Energy of state 1 -153.6611009593801
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* S^2 of state 1 0.000000000000000
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.887210 s ] [ CPU TIME: 1205.553159 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000 1.000000
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# Total weight 1.000000 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 23.888093 s ] [ CPU TIME: 1205.615552 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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|
|
.. >>>>> [ RES MEM : 3.062141 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.889440 s ] [ CPU TIME: 1205.710612 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.062366 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.889778 s ] [ CPU TIME: 1205.735180 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.062366 GB ] [ VIRT MEM : 8.349430 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.890076 s ] [ CPU TIME: 1205.755585 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 4
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6611009593801
|
||
|
|
* PT2 Energy denominator 98.83857178004062
|
||
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of active MOs 124
|
||
|
|
Active MOs:
|
||
|
|
5 6 7 8 9 10
|
||
|
|
11 12 13 14 15 16
|
||
|
|
17 18 19 20 21 22
|
||
|
|
23 24 25 26 27 28
|
||
|
|
29 30 31 32 33 34
|
||
|
|
35 36 37 38 39 40
|
||
|
|
41 42 43 44 45 46
|
||
|
|
47 48 49 50 51 52
|
||
|
|
53 54 55 56 57 58
|
||
|
|
59 60 61 62 63 64
|
||
|
|
65 66 67 68 69 70
|
||
|
|
71 72 73 74 75 76
|
||
|
|
77 78 79 80 81 82
|
||
|
|
83 84 85 86 87 88
|
||
|
|
89 90 91 92 93 94
|
||
|
|
95 96 97 98 99 100
|
||
|
|
101 102 103 104 105 106
|
||
|
|
107 108 109 110 111 112
|
||
|
|
113 114 115 116 117 118
|
||
|
|
119 120 121 122 123 124
|
||
|
|
125 126 127 128
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066006 GB ] [ VIRT MEM : 8.361553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 23.959986 s ] [ CPU TIME: 1209.852201 s ] <<<<< ..
|
||
|
|
|
||
|
|
n_d = 4
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066208 GB ] [ VIRT MEM : 8.361553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.257111 s ] [ CPU TIME: 1234.584925 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066387 GB ] [ VIRT MEM : 8.361553 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.263021 s ] [ CPU TIME: 1234.985578 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 8
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.500000 0.5000000
|
||
|
|
# Total weight 1.500000 5.0000001E+19
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066570 GB ] [ VIRT MEM : 8.361561 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.988429 s ] [ CPU TIME: 1249.504539 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 2.5000001E+19
|
||
|
|
* Correlation ratio 0.1171518864570160E-12
|
||
|
|
|
||
|
|
Summary at N_det = 8
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.66110096 98.83857178
|
||
|
|
# Excit. (au) 0.00000000 252.49967274
|
||
|
|
# Excit. (eV) 0.00000000 6870.86874671
|
||
|
|
# PT2 -0.64907205 0.00000000 0.00000000 0.00000000
|
||
|
|
# rPT2 -0.48521130 0.00000000 0.00000000 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.31017301 0.00000000 98.83857178 0.00000000
|
||
|
|
# E+rPT2 -154.14631226 0.00000000 98.83857178 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 253.14874479 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 6888.53090374 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = -153.661100959380
|
||
|
|
Variance = 1.63952189673537
|
||
|
|
PT norm = 0.581128294366660
|
||
|
|
PT2 = -0.649072050962261
|
||
|
|
rPT2 = -0.485211297742591
|
||
|
|
E+PT2 = -154.310173010342 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.146312257123 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 0.000000000000000E+000
|
||
|
|
E = 98.8385717800406
|
||
|
|
Variance = 0.000000000000000E+000
|
||
|
|
PT norm = 0.000000000000000E+000
|
||
|
|
PT2 = 0.000000000000000E+000
|
||
|
|
rPT2 = 0.000000000000000E+000
|
||
|
|
E+PT2 = 98.8385717800406 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = 98.8385717800406 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 252.499672739421 6870.86874671284
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 253.148744790383 6888.53090374036
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 252.984884037163 6884.07202379056
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.066570 GB ] [ VIRT MEM : 8.361561 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.990133 s ] [ CPU TIME: 1249.625216 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
|
Ven : Electron-Nucleus potential energy
|
||
|
|
Vee : Electron-Electron potential energy
|
||
|
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
|
T : Electronic kinetic energy
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.233425528320
|
||
|
|
Vee = 149.258739321580
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.475013467319
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = 0.000000000000000E+000
|
||
|
|
Vee = 0.000000000000000E+000
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 0.000000000000000E+000
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.088963 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.011148 s ] [ CPU TIME: 1251.078876 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.088963 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.014364 s ] [ CPU TIME: 1251.293678 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.088963 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.019493 s ] [ CPU TIME: 1251.646051 s ] <<<<< ..
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.089199 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.043482 s ] [ CPU TIME: 1253.298519 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6740503128817
|
||
|
|
* S^2 of state 1 -0.6846261567657129E-18
|
||
|
|
* Energy of state 2 -153.0790178105067
|
||
|
|
* S^2 of state 2 0.3233618525822490E-17
|
||
|
|
* Saved determinants 8
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 6
|
||
|
|
* Number of unique alpha determinants 6
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.5386072
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.089363 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.566731 s ] [ CPU TIME: 1269.589030 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.089363 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.567025 s ] [ CPU TIME: 1269.610117 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6740503128817
|
||
|
|
* PT2 Energy denominator -153.0790178105067
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.093639 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.574963 s ] [ CPU TIME: 1270.163209 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.093639 GB ] [ VIRT MEM : 8.396751 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 28.575237 s ] [ CPU TIME: 1270.183566 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1770445764064789E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
7 -154.3000249573 0.00 1.6198427591 0.3134620662 0.4347
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.096798 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.029379 s ] [ CPU TIME: 1286.576903 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.096798 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.029707 s ] [ CPU TIME: 1286.582225 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 8
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1770445764064789E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
6 -153.9431376226 0.00 1.6544919166 3.0746700227 0.4087
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 11
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.250000 0.2500000
|
||
|
|
# Total weight 2.250000 0.5386072
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.096931 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.457389 s ] [ CPU TIME: 1302.536346 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 8
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.096931 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.457673 s ] [ CPU TIME: 1302.556737 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 8
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.2693036
|
||
|
|
* Correlation ratio 0.2645245860920295E-01
|
||
|
|
|
||
|
|
Summary at N_det = 8
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.67405031 -153.07901781
|
||
|
|
# Excit. (au) 0.00000000 0.59503250
|
||
|
|
# Excit. (eV) 0.00000000 16.19166544
|
||
|
|
# PT2 -0.62597464 0.00000000 -0.86411981 0.00000000
|
||
|
|
# rPT2 -0.47658373 0.00000000 -0.21207111 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.30002496 0.00000000 -153.94313762 0.00000000
|
||
|
|
# E+rPT2 -154.15063404 0.00000000 -153.29108892 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.35688733 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 9.71140282 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 8
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 3
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -6.846261567657129E-019
|
||
|
|
E = -153.674050312882
|
||
|
|
Variance = 1.61984275912599
|
||
|
|
PT norm = 0.559876831237418
|
||
|
|
PT2 = -0.625974644371038
|
||
|
|
rPT2 = -0.476583725179678
|
||
|
|
E+PT2 = -154.300024957253 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.150634038061 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.233618525822490E-018
|
||
|
|
E = -153.079017810507
|
||
|
|
Variance = 1.65449191657336
|
||
|
|
PT norm = 1.75347370173145
|
||
|
|
PT2 = -0.864119812119281
|
||
|
|
rPT2 = -0.212071114302004
|
||
|
|
E+PT2 = -153.943137622626 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.291088924809 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.595032502374920 16.1916654365940
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.356887334626677 9.71140281878572
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.859545113252580 23.3894230078139
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.153427231453
|
||
|
|
Vee = 149.169888884933
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.470916253597
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -550.686290693493
|
||
|
|
Vee = 145.513074148167
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.255626954779
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4852 -154.38936752
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
0.0000 98.83857178 253.22793930 6890.68589702
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.096951 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.506305 s ] [ CPU TIME: 1305.884541 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6854669795839
|
||
|
|
* S^2 of state 1 0.1008887768419975E-17
|
||
|
|
* Energy of state 2 -153.1750750407297
|
||
|
|
* S^2 of state 2 -0.4296257989008855E-16
|
||
|
|
* Saved determinants 18
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 10
|
||
|
|
* Number of unique alpha determinants 10
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3828222
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.551610 s ] [ CPU TIME: 1309.029454 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.551897 s ] [ CPU TIME: 1309.049295 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6854669795839
|
||
|
|
* PT2 Energy denominator -153.1750750407297
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.555869 s ] [ CPU TIME: 1309.326428 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097134 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 29.556160 s ] [ CPU TIME: 1309.347024 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 18
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1781432650983334E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
17 -154.2888076211 0.00 1.6007308066 0.2860457798 0.4633
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097389 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.037205 s ] [ CPU TIME: 1328.947710 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097389 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.037432 s ] [ CPU TIME: 1328.954068 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 18
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1781432650983334E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
15 -153.8068268671 0.00 1.6213887231 1.0905132806 0.4715
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 25
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3828222
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097393 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.526466 s ] [ CPU TIME: 1348.569706 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 18
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097393 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.526753 s ] [ CPU TIME: 1348.589664 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 18
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.3828222
|
||
|
|
* Correlation ratio 0.4937290018204388E-01
|
||
|
|
|
||
|
|
Summary at N_det = 18
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.68546698 -153.17507504
|
||
|
|
# Excit. (au) 0.00000000 0.51039194
|
||
|
|
# Excit. (eV) 0.00000000 13.88847749
|
||
|
|
# PT2 -0.60334064 0.00000000 -0.63175183 0.00000000
|
||
|
|
# rPT2 -0.46914398 0.00000000 -0.30219938 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.28880762 0.00000000 -153.80682687 0.00000000
|
||
|
|
# E+rPT2 -154.15461096 0.00000000 -153.47727443 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.48198075 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 13.11536947 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 18
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 7
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.008887768419975E-018
|
||
|
|
E = -153.685466979584
|
||
|
|
Variance = 1.60073080655311
|
||
|
|
PT norm = 0.534832478302379
|
||
|
|
PT2 = -0.603340641478750
|
||
|
|
rPT2 = -0.469143984555899
|
||
|
|
E+PT2 = -154.288807621063 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.154610964140 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -4.296257989008855E-017
|
||
|
|
E = -153.175075040730
|
||
|
|
Variance = 1.62138872314690
|
||
|
|
PT norm = 1.04427643876633
|
||
|
|
PT2 = -0.631751826339602
|
||
|
|
rPT2 = -0.302199384339533
|
||
|
|
E+PT2 = -153.806826867069 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.477274425069 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.510391938854184 13.8884774906874
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.481980753993332 13.1153694703892
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.677336539070552 18.4312732242996
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.118849880770
|
||
|
|
Vee = 149.120520030447
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.474291090698
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -551.943794347955
|
||
|
|
Vee = 146.493857576146
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.436289951039
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4766 -154.40539268
|
||
|
|
-0.4852 -154.39668112
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2121 -152.85299590 1.55239678 42.24288465
|
||
|
|
0.0000 84.68199686 239.07867798 6505.66473505
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097450 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.569928 s ] [ CPU TIME: 1351.487602 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6952983530914
|
||
|
|
* S^2 of state 1 0.1191685836748329E-18
|
||
|
|
* Energy of state 2 -153.2330524125516
|
||
|
|
* S^2 of state 2 -0.1491017136788721E-16
|
||
|
|
* Saved determinants 31
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 14
|
||
|
|
* Number of unique alpha determinants 14
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.6400577
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.619020 s ] [ CPU TIME: 1354.865140 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.619308 s ] [ CPU TIME: 1354.886074 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.6952983530914
|
||
|
|
* PT2 Energy denominator -153.2330524125516
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.623314 s ] [ CPU TIME: 1355.165112 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 30.623644 s ] [ CPU TIME: 1355.188742 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 31
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1795712623745203E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
30 -154.2792026084 0.00 1.5835492829 0.2655715043 0.5451
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.185470 s ] [ CPU TIME: 1381.654659 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.185707 s ] [ CPU TIME: 1381.664734 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 31
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1795712623745203E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
25 -153.9280637749 0.00 1.6077710587 3.1131853885 0.5254
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 43
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.6400577
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.728874 s ] [ CPU TIME: 1406.780469 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 31
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.097538 GB ] [ VIRT MEM : 8.398277 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.729169 s ] [ CPU TIME: 1406.800678 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 31
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.6400577
|
||
|
|
* Correlation ratio 0.6900571658278484E-01
|
||
|
|
|
||
|
|
Summary at N_det = 31
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.69529835 -153.23305241
|
||
|
|
# Excit. (au) 0.00000000 0.46224594
|
||
|
|
# Excit. (eV) 0.00000000 12.57835763
|
||
|
|
# PT2 -0.58390426 0.00000000 -0.69501136 0.00000000
|
||
|
|
# rPT2 -0.46137595 0.00000000 -0.16897156 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27920261 0.00000000 -153.92806377 0.00000000
|
||
|
|
# E+rPT2 -154.15667430 0.00000000 -153.40202398 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.35113883 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 9.55497807 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 31
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 13
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.191685836748329E-019
|
||
|
|
E = -153.695298353091
|
||
|
|
Variance = 1.58354928294293
|
||
|
|
PT norm = 0.515336302139066
|
||
|
|
PT2 = -0.583904255260324
|
||
|
|
rPT2 = -0.461375950134240
|
||
|
|
E+PT2 = -154.279202608352 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.156674303226 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -1.491017136788721E-017
|
||
|
|
E = -153.233052412552
|
||
|
|
Variance = 1.60777105868973
|
||
|
|
PT norm = 1.76442211176616
|
||
|
|
PT2 = -0.695011362376147
|
||
|
|
rPT2 = -0.168971562604769
|
||
|
|
E+PT2 = -153.928063774928 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.402023975156 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.462245940539844 12.5783576338642
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.351138833424021 9.55497807246722
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.754650328069289 20.5350894025866
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.127679982791
|
||
|
|
Vee = 149.107914219369
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.485895630290
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -552.684902419247
|
||
|
|
Vee = 147.066036003706
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.547242222949
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4691 -154.27922461
|
||
|
|
-0.4766 -154.33981196
|
||
|
|
-0.4852 -154.36252543
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3022 -153.30658455 0.97264006 26.46689444
|
||
|
|
-0.2121 -153.20924105 1.13057091 30.76441349
|
||
|
|
0.0000 62.54531033 216.90783576 5902.36515355
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.771967 s ] [ CPU TIME: 1409.653609 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7049953482995
|
||
|
|
* S^2 of state 1 -0.4675407250752248E-18
|
||
|
|
* Energy of state 2 -153.3735487601921
|
||
|
|
* S^2 of state 2 0.1904431658923488E-17
|
||
|
|
* Saved determinants 62
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 24
|
||
|
|
* Number of unique alpha determinants 24
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4601718
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.816261 s ] [ CPU TIME: 1412.710808 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 62
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.816584 s ] [ CPU TIME: 1412.734482 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 62
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7049953482995
|
||
|
|
* PT2 Energy denominator -153.3735487601921
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.820627 s ] [ CPU TIME: 1413.019962 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 62
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101200 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 31.820914 s ] [ CPU TIME: 1413.039840 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 62
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 62
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1829780913889408E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
60 -154.2742623809 0.00 1.5677636698 0.2556811754 0.8213
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101208 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.669992 s ] [ CPU TIME: 1464.344888 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 62
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101208 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 32.670283 s ] [ CPU TIME: 1464.364733 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 62
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 62
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1829780913889408E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
58 -153.8111505565 0.00 1.5694182044 1.1763076604 0.7391
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 87
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4601718
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101212 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.437236 s ] [ CPU TIME: 1511.000874 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 62
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.101212 GB ] [ VIRT MEM : 8.544979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.437517 s ] [ CPU TIME: 1511.019991 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 62
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4601718
|
||
|
|
* Correlation ratio 0.8827472100920061E-01
|
||
|
|
|
||
|
|
Summary at N_det = 62
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.70499535 -153.37354876
|
||
|
|
# Excit. (au) 0.00000000 0.33144659
|
||
|
|
# Excit. (eV) 0.00000000 9.01912457
|
||
|
|
# PT2 -0.56926703 0.00000000 -0.43760180 0.00000000
|
||
|
|
# rPT2 -0.45335316 0.00000000 -0.20107534 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.27426238 0.00000000 -153.81115056 0.00000000
|
||
|
|
# E+rPT2 -154.15834851 0.00000000 -153.57462410 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.46311182 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 12.60191954 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 62
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 24
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -4.675407250752248E-019
|
||
|
|
E = -153.704995348300
|
||
|
|
Variance = 1.56776366982432
|
||
|
|
PT norm = 0.505649261280190
|
||
|
|
PT2 = -0.569267032620816
|
||
|
|
rPT2 = -0.453353163014825
|
||
|
|
E+PT2 = -154.274262380920 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.158348511314 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.904431658923488E-018
|
||
|
|
E = -153.373548760192
|
||
|
|
Variance = 1.56941820442309
|
||
|
|
PT norm = 1.08457718046502
|
||
|
|
PT2 = -0.437601796318802
|
||
|
|
rPT2 = -0.201075337041867
|
||
|
|
E+PT2 = -153.811150556511 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.574624097234 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.331446588107440 9.01912457439978
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.463111824409454 12.6019195432854
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.583724414080422 15.8839565607575
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.133142577259
|
||
|
|
Vee = 149.091621974853
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.497953474065
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -551.947930125584
|
||
|
|
Vee = 146.496978407597
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.238831177754
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4614 -154.25295498
|
||
|
|
-0.4691 -154.26565749
|
||
|
|
-0.4766 -154.30585139
|
||
|
|
-0.4852 -154.33250765
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1690 -152.49357901 1.75937597 47.87507734
|
||
|
|
-0.3022 -153.44043548 0.82522201 22.45544334
|
||
|
|
-0.2121 -153.35369674 0.95215465 25.90945796
|
||
|
|
0.0000 58.48194891 212.81445656 5790.97858842
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102264 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.490992 s ] [ CPU TIME: 1514.594363 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7175351728226
|
||
|
|
* S^2 of state 1 -0.9631999525270745E-18
|
||
|
|
* Energy of state 2 -153.3892468195164
|
||
|
|
* S^2 of state 2 0.1294950228687348E-16
|
||
|
|
* Saved determinants 136
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 53
|
||
|
|
* Number of unique alpha determinants 53
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4866419
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.539485 s ] [ CPU TIME: 1517.899353 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 136
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.539764 s ] [ CPU TIME: 1517.919262 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 136
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7175351728226
|
||
|
|
* PT2 Energy denominator -153.3892468195164
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.543964 s ] [ CPU TIME: 1518.207572 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 136
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 33.544240 s ] [ CPU TIME: 1518.227053 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 136
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 136
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1911104738712311E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
71 -154.2594694655 0.674E-02 1.5459491933 0.2347504524 1.0305
|
||
|
|
132 -154.2668114326 0.00 1.5430236372 0.2409585341 1.2639
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.829872 s ] [ CPU TIME: 1606.003442 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 136
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 34.830173 s ] [ CPU TIME: 1606.023080 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 136
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 136
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1911104738712311E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
75 -153.8094457697 0.167E-01 1.5755658059 3.0123824095 1.0222
|
||
|
|
130 -153.8083511880 0.00 1.5604338595 2.8404039720 1.2571
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 192
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4866419
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.106192 s ] [ CPU TIME: 1692.584977 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 136
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.102314 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.106472 s ] [ CPU TIME: 1692.603465 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 136
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.4866419
|
||
|
|
* Correlation ratio 0.1130817472754581
|
||
|
|
|
||
|
|
Summary at N_det = 136
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.71753517 -153.38924682
|
||
|
|
# Excit. (au) 0.00000000 0.32828835
|
||
|
|
# Excit. (eV) 0.00000000 8.93318459
|
||
|
|
# PT2 -0.54927626 0.00000000 -0.41910437 0.00000000
|
||
|
|
# rPT2 -0.44262257 0.00000000 -0.10913028 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.26681143 0.00000000 -153.80835119 0.00000000
|
||
|
|
# E+rPT2 -154.16015775 0.00000000 -153.49837710 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.45846024 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 12.47534356 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 136
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 47
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -9.631999525270745E-019
|
||
|
|
E = -153.717535172823
|
||
|
|
Variance = 1.54302363718884
|
||
|
|
PT norm = 0.490875273439901
|
||
|
|
PT2 = -0.549276259799033
|
||
|
|
rPT2 = -0.442622573371150
|
||
|
|
E+PT2 = -154.266811432622 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.160157746194 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.294950228687348E-017
|
||
|
|
E = -153.389246819516
|
||
|
|
Variance = 1.56043385948958
|
||
|
|
PT norm = 1.68534980700188
|
||
|
|
PT2 = -0.419104368521195
|
||
|
|
rPT2 = -0.109130282017483
|
||
|
|
E+PT2 = -153.808351188038 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.498377101534 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.328288353306164 8.93318459453587
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.458460244584001 12.4753435596463
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.661780644659842 18.0079756113795
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.181335495728
|
||
|
|
Vee = 149.100577580527
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.524650962338
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -552.702420429758
|
||
|
|
Vee = 147.022357939685
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.452243890516
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4534 -154.23478628
|
||
|
|
-0.4614 -154.24201198
|
||
|
|
-0.4691 -154.25216489
|
||
|
|
-0.4766 -154.27953154
|
||
|
|
-0.4852 -154.30406607
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2011 -153.40787896 0.82690732 22.50130300
|
||
|
|
-0.1690 -153.40871936 0.83329262 22.67505588
|
||
|
|
-0.3022 -153.48086010 0.77130479 20.98828051
|
||
|
|
-0.2121 -153.46786983 0.81166172 22.08644888
|
||
|
|
0.0000 19.83247858 174.13654464 4738.49858599
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162472 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.231032 s ] [ CPU TIME: 1701.211100 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7359994853196
|
||
|
|
* S^2 of state 1 -0.1068955856542439E-17
|
||
|
|
* Energy of state 2 -153.4009338777660
|
||
|
|
* S^2 of state 2 -0.9076664924931563E-18
|
||
|
|
* Saved determinants 330
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 126
|
||
|
|
* Number of unique alpha determinants 126
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5646687
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.283612 s ] [ CPU TIME: 1704.746378 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 330
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.283914 s ] [ CPU TIME: 1704.767426 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 330
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7359994853196
|
||
|
|
* PT2 Energy denominator -153.4009338777660
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.288440 s ] [ CPU TIME: 1705.088460 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 330
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162476 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 36.288717 s ] [ CPU TIME: 1705.108712 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 330
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 330
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2124286107718944E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1924084301 0.824E-01 1.4682231735 0.1757358691 1.2459
|
||
|
|
281 -154.2551378372 0.230E-02 1.5036709220 0.2174995208 2.2721
|
||
|
|
324 -154.2572158294 0.00 1.5064968301 0.2187449234 2.5392
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162994 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.848375 s ] [ CPU TIME: 1878.850343 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 328
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162994 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 38.848663 s ] [ CPU TIME: 1878.869307 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 328
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 328
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2124276220798492E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
72 -153.8234976457 0.208E-01 1.5589916939 1.2518325982 1.0401
|
||
|
|
258 -153.8220987124 0.111E-01 1.5688649150 1.3385606400 2.0842
|
||
|
|
321 -153.8234784588 0.00 1.5571189162 1.2279539041 2.5028
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 466
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5646687
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162998 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41.370601 s ] [ CPU TIME: 2050.969348 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 330
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.162998 GB ] [ VIRT MEM : 8.619621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41.370874 s ] [ CPU TIME: 2050.987291 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 330
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5646687
|
||
|
|
* Correlation ratio 0.1490325151035300
|
||
|
|
|
||
|
|
Summary at N_det = 330
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.73599949 -153.40093388
|
||
|
|
# Excit. (au) 0.00000000 0.33506561
|
||
|
|
# Excit. (eV) 0.00000000 9.11760315
|
||
|
|
# PT2 -0.52121634 0.00000000 -0.42254458 0.00000000
|
||
|
|
# rPT2 -0.42766647 0.00000000 -0.18965589 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.25721583 0.00000000 -153.82347846 0.00000000
|
||
|
|
# E+rPT2 -154.16366596 0.00000000 -153.59058977 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.43373737 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 11.80259963 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 330
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 96
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.068955856542439E-018
|
||
|
|
E = -153.735999485320
|
||
|
|
Variance = 1.50649683008950
|
||
|
|
PT norm = 0.467701746153012
|
||
|
|
PT2 = -0.521216344040453
|
||
|
|
rPT2 = -0.427666473970462
|
||
|
|
E+PT2 = -154.257215829360 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.163665959290 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -9.076664924931563E-019
|
||
|
|
E = -153.400933877766
|
||
|
|
Variance = 1.55711891622525
|
||
|
|
PT norm = 1.10813081543260
|
||
|
|
PT2 = -0.422544581004416
|
||
|
|
rPT2 = -0.189655890198034
|
||
|
|
E+PT2 = -153.823478458770 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.590589767964 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.335065607553588 9.11760314800153
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.433737370589624 11.8025996292723
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.573076191326038 15.5942035478629
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.268023514064
|
||
|
|
Vee = 149.136079628300
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.557372620404
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -552.332771926933
|
||
|
|
Vee = 146.704618306215
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.388647962912
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4426 -154.26398256
|
||
|
|
-0.4534 -154.25282999
|
||
|
|
-0.4614 -154.25118597
|
||
|
|
-0.4691 -154.25429684
|
||
|
|
-0.4766 -154.26962023
|
||
|
|
-0.4852 -154.28705590
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1091 -153.37340823 0.89057433 24.23377143
|
||
|
|
-0.2011 -153.39692133 0.85590866 23.29047011
|
||
|
|
-0.1690 -153.36731375 0.88387222 24.05139759
|
||
|
|
-0.3022 -153.50603571 0.74826113 20.36123035
|
||
|
|
-0.2121 -153.50191233 0.76770790 20.89040409
|
||
|
|
0.0000 18.04709988 172.33415578 4689.45306782
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.532818 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 41.954924 s ] [ CPU TIME: 2088.755172 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.7623171565260
|
||
|
|
* S^2 of state 1 -0.3737344928170276E-18
|
||
|
|
* Energy of state 2 -153.4082935253154
|
||
|
|
* S^2 of state 2 -0.4070584862750780E-17
|
||
|
|
* Saved determinants 797
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 288
|
||
|
|
* Number of unique alpha determinants 288
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5602801
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.021647 s ] [ CPU TIME: 2092.836671 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 797
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.021946 s ] [ CPU TIME: 2092.857612 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 797
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.7623171565260
|
||
|
|
* PT2 Energy denominator -153.4082935253154
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.026705 s ] [ CPU TIME: 2093.190050 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 797
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.532990 GB ] [ VIRT MEM : 9.124359 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42.027054 s ] [ CPU TIME: 2093.214666 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 797
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 797
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2637481015175581E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1648043881 0.101 1.3489772334 0.1493233684 1.7627
|
||
|
|
153 -154.2465274903 0.302E-02 1.4454906282 0.1946334160 2.7899
|
||
|
|
362 -154.2480044373 0.203E-02 1.4553387462 0.1942618152 3.9101
|
||
|
|
543 -154.2472651779 0.170E-02 1.4533162025 0.1939346090 4.9129
|
||
|
|
695 -154.2492033566 0.143E-02 1.4577731856 0.1948345118 5.9153
|
||
|
|
787 -154.2483794976 0.00 1.4544396410 0.1947308175 6.3734
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.244438 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.424993 s ] [ CPU TIME: 2486.643732 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 793
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.244438 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 48.425279 s ] [ CPU TIME: 2486.663015 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 793
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 793
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.2637461241334677E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.1149980011 0.274 1.6221182200 1.7659733284 1.0816
|
||
|
|
222 -154.0579719181 0.195E-01 1.5680194610 1.2487579291 2.1017
|
||
|
|
393 -154.0515349336 0.147E-01 1.5629515589 1.2357602266 3.1268
|
||
|
|
552 -154.0440216479 0.123E-01 1.5588736100 1.1934195204 4.1273
|
||
|
|
707 -154.0407658929 0.108E-01 1.5585564141 1.1694225276 5.1729
|
||
|
|
785 -154.0366202135 0.00 1.5533492330 1.1610691090 5.5889
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1127
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1250000
|
||
|
|
# Total weight 3.375000 0.5602801
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.244717 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.036123 s ] [ CPU TIME: 2875.430347 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 797
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.244717 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.036400 s ] [ CPU TIME: 2875.448602 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 797
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1284825
|
||
|
|
# Total weight 3.375000 0.5758894
|
||
|
|
* Correlation ratio 0.1992230820042790
|
||
|
|
|
||
|
|
Summary at N_det = 797
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.76231716 -153.40829353
|
||
|
|
# Excit. (au) 0.00000000 0.35402363
|
||
|
|
# Excit. (eV) 0.00000000 9.63347745
|
||
|
|
# PT2 -0.48606234 0.00000000 -0.62832669 0.00000000
|
||
|
|
# rPT2 -0.40683837 0.00000000 -0.29074808 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24837950 0.00000000 -154.03662021 0.00000000
|
||
|
|
# E+rPT2 -154.16915553 0.00000000 -153.69904160 0.00000000
|
||
|
|
# Excit. (au) 0.00000000 0.00000000 0.21175928 0.00000000
|
||
|
|
# Excit. (eV) 0.00000000 0.00000000 5.76226587 0.00000000
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 797
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 223
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -3.737344928170276E-019
|
||
|
|
E = -153.762317156526
|
||
|
|
Variance = 1.45443964105000
|
||
|
|
PT norm = 0.441283148950319
|
||
|
|
PT2 = -0.486062341115435
|
||
|
|
rPT2 = -0.406838372273013
|
||
|
|
E+PT2 = -154.248379497641 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -154.169155528799 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -4.070584862750780E-018
|
||
|
|
E = -153.408293525315
|
||
|
|
Variance = 1.55334923296674
|
||
|
|
PT norm = 1.07752916852580
|
||
|
|
PT2 = -0.628326688135945
|
||
|
|
rPT2 = -0.290748077195804
|
||
|
|
E+PT2 = -154.036620213451 +/- 0.000000000000000E+000
|
||
|
|
E+rPT2 = -153.699041602511 +/- 0.000000000000000E+000
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.354023631210623 9.63347744926841
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.211759284190113 5.76226587457662
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.470113926287809 12.7924565148202
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.389500045934
|
||
|
|
Vee = 149.166600055791
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.622011053577
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -552.643317933773
|
||
|
|
Vee = 146.935072897855
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.461379730562
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4277 -154.27638410
|
||
|
|
-0.4426 -154.27169474
|
||
|
|
-0.4534 -154.26462864
|
||
|
|
-0.4614 -154.26148645
|
||
|
|
-0.4691 -154.26139505
|
||
|
|
-0.4766 -154.26906851
|
||
|
|
-0.4852 -154.27972664
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1897 -153.38712667 0.88925742 24.19793648
|
||
|
|
-0.1091 -153.37914648 0.89254826 24.28748476
|
||
|
|
-0.2011 -153.37362066 0.89100799 24.24557171
|
||
|
|
-0.1690 -153.30204797 0.95943848 26.10766102
|
||
|
|
-0.3022 -153.42062446 0.84077059 22.87854211
|
||
|
|
-0.2121 -153.38780275 0.88126576 23.98047222
|
||
|
|
0.0000 7.52783359 161.80756023 4403.00970106
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 610
|
||
|
|
* Number of unique beta determinants 610
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.156350 s ] [ CPU TIME: 2883.537479 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.157210 s ] [ CPU TIME: 2883.598766 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.157817 s ] [ CPU TIME: 2883.641894 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.245777 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.158102 s ] [ CPU TIME: 2883.661825 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 1919
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.4471596330404282E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.7621772814 0.000058 0.263E-01 -153.4083094496 0.000016 0.120E+03
|
||
|
|
2 -153.7996760239 0.000004 0.174E-02 -153.5140790727 0.000054 0.128E+00
|
||
|
|
3 -153.8005034732 0.000001 0.962E-04 -153.5575429406 0.000188 0.159E-01
|
||
|
|
4 -153.8005728456 0.000000 0.378E-05 -153.5618482758 0.000094 0.152E-01
|
||
|
|
5 -153.8005768916 0.000000 0.132E-06 -153.5622174194 0.000056 0.447E-03
|
||
|
|
6 -153.8005770642 0.000000 0.444E-08 -153.5622632326 0.000024 0.331E-05
|
||
|
|
7 -153.8005770695 0.000000 0.214E-09 -153.5622658201 0.000007 0.605E-06
|
||
|
|
8 -153.8005770698 0.000000 0.991E-11 -153.5622664046 0.000000 0.979E-07
|
||
|
|
9 -153.8005770698 -0.000000 0.222E-12 -153.5622665073 0.000000 0.335E-08
|
||
|
|
10 -153.8005770698 -0.000000 0.855E-14 -153.5622665106 0.000000 0.208E-09
|
||
|
|
11 -153.8005770698 -0.000000 0.264E-15 -153.5622665108 -0.000000 0.129E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.249760 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.329591 s ] [ CPU TIME: 2895.760689 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.249760 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.329944 s ] [ CPU TIME: 2895.784282 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8005770698198
|
||
|
|
* S^2 of state 1 -0.1634111277285919E-11
|
||
|
|
* Energy of state 2 -153.5622665107510
|
||
|
|
* S^2 of state 2 -0.1727230961296680E-10
|
||
|
|
* Saved determinants 1919
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1284825
|
||
|
|
# Total weight 3.375000 0.2008219
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.614481 s ] [ CPU TIME: 2914.388026 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.614823 s ] [ CPU TIME: 2914.413087 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1919
|
||
|
|
* Number of comb teeth 58
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8005770698198
|
||
|
|
* PT2 Energy denominator -153.5622665107510
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.626622 s ] [ CPU TIME: 2915.248188 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.249897 GB ] [ VIRT MEM : 8.835117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 54.626924 s ] [ CPU TIME: 2915.269162 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1919
|
||
|
|
* Number of comb teeth 48
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1919
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3870576296001673E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2380972204 0.391E-03 1.3760138820 0.1609282930 4.5769
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.903042 s ] [ CPU TIME: 3286.842596 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1909
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 59.903336 s ] [ CPU TIME: 3286.864801 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1909
|
||
|
|
* Number of comb teeth 13
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 1909
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3870422553271055E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0713130746 0.271E-03 1.5373988062 0.2023641044 4.3047
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 2713
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 3.375000 0.1284825
|
||
|
|
# Total weight 3.375000 0.2008219
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.664063 s ] [ CPU TIME: 3613.387208 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1919
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.196270 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.664360 s ] [ CPU TIME: 3613.409727 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1919
|
||
|
|
* Number of comb teeth 58
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.783116 0.3242477
|
||
|
|
# Total weight 1.783116 0.5068087
|
||
|
|
* Correlation ratio 0.2701161548451231
|
||
|
|
|
||
|
|
Summary at N_det = 1919
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.80057707 -153.56226651
|
||
|
|
# Excit. (au) 0.00000000 0.23831056
|
||
|
|
# Excit. (eV) 0.00000000 6.48476315
|
||
|
|
# PT2 -0.43753191 0.00008003 -0.50910099 0.00000597
|
||
|
|
# rPT2 -0.37687994 0.00006894 -0.42341041 0.00000496
|
||
|
|
#
|
||
|
|
# E+PT2 -154.23810898 0.00008003 -154.07136751 0.00000597
|
||
|
|
# E+rPT2 -154.17745701 0.00006894 -153.98567692 0.00000496
|
||
|
|
# Excit. (au) 0.00000000 0.00011318 0.16674148 0.00008025
|
||
|
|
# Excit. (eV) 0.00000000 0.00307975 4.53726848 0.00218376
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 1919
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 479
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.634111277285919E-012
|
||
|
|
E = -153.800577069820
|
||
|
|
Variance = 1.37609911365512
|
||
|
|
PT norm = 0.401163085538920
|
||
|
|
PT2 = -0.437531913243763
|
||
|
|
rPT2 = -0.376879938385911
|
||
|
|
E+PT2 = -154.238108983064 +/- 8.002945902865767E-005
|
||
|
|
E+rPT2 = -154.177457008206 +/- 6.893553744266961E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = -1.727230961296680E-011
|
||
|
|
E = -153.562266510751
|
||
|
|
Variance = 1.53756174467834
|
||
|
|
PT norm = 0.449868698893828
|
||
|
|
PT2 = -0.509100994713339
|
||
|
|
rPT2 = -0.423410413508395
|
||
|
|
E+PT2 = -154.071367505464 +/- 5.968088854987702E-006
|
||
|
|
E+rPT2 = -153.985676924259 +/- 4.963555357749872E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.238310559068850 6.48476314663434
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.166741477599274 4.53726848351162
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.191780083946355 5.21860393216762
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.440392947370
|
||
|
|
Vee = 149.128029091282
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.673215006228
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.465719273262
|
||
|
|
Vee = 148.500539266336
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.564341716135
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.4068 -154.28189041
|
||
|
|
-0.4277 -154.27989984
|
||
|
|
-0.4426 -154.27697090
|
||
|
|
-0.4534 -154.27258703
|
||
|
|
-0.4614 -154.26983981
|
||
|
|
-0.4691 -154.26876441
|
||
|
|
-0.4766 -154.27226797
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2907 -153.07084018 1.21105023 32.95436811
|
||
|
|
-0.1897 -153.24203439 1.03786545 28.24176839
|
||
|
|
-0.1091 -153.30518078 0.97179012 26.44376638
|
||
|
|
-0.2011 -153.29055554 0.98203149 26.72244851
|
||
|
|
-0.1690 -153.23025269 1.03958712 28.28861738
|
||
|
|
-0.3022 -153.25198063 1.01678379 27.66810691
|
||
|
|
-0.2121 -153.19406167 1.07820631 29.33949943
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 1269
|
||
|
|
* Number of unique beta determinants 1269
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.197075 GB ] [ VIRT MEM : 8.772644 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.739583 s ] [ CPU TIME: 3618.737282 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 4636
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1002167910337448E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8005843025 0.000005 0.241E-01 -153.5622693978 0.000002 0.878E-02
|
||
|
|
2 -153.8504883055 0.000005 0.155E-02 -153.5723018148 0.000002 0.227E-01
|
||
|
|
3 -153.8510271762 0.000001 0.362E-04 -153.5724909505 0.000007 0.136E-01
|
||
|
|
4 -153.8510686668 0.000000 0.182E-05 -153.5726571587 0.000001 0.113E-03
|
||
|
|
5 -153.8510708296 0.000000 0.558E-07 -153.5726828030 0.000000 0.163E-05
|
||
|
|
6 -153.8510709064 0.000000 0.156E-08 -153.5726841718 0.000000 0.861E-07
|
||
|
|
7 -153.8510709086 0.000000 0.448E-10 -153.5726842466 0.000000 0.552E-08
|
||
|
|
8 -153.8510709086 -0.000000 0.124E-11 -153.5726842514 0.000000 0.713E-09
|
||
|
|
9 -153.8510709086 -0.000000 0.322E-13 -153.5726842520 0.000000 0.195E-09
|
||
|
|
10 -153.8510709086 -0.000000 0.103E-14 -153.5726842522 0.000000 0.185E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.204170 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.843805 s ] [ CPU TIME: 3626.118915 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.204170 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 64.844142 s ] [ CPU TIME: 3626.143345 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.8510709086142
|
||
|
|
* S^2 of state 1 -0.2073177029077694E-11
|
||
|
|
* Energy of state 2 -153.5726842521697
|
||
|
|
* S^2 of state 2 0.4627898928209238E-10
|
||
|
|
* Saved determinants 4636
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.783116 0.3242477
|
||
|
|
# Total weight 1.783116 0.4929489
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 69.221894 s ] [ CPU TIME: 3670.223313 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4634
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 69.222192 s ] [ CPU TIME: 3670.245473 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4634
|
||
|
|
* Number of comb teeth 74
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -153.8510709086142
|
||
|
|
* PT2 Energy denominator -153.5726842521697
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 69.232631 s ] [ CPU TIME: 3670.982570 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4633
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.204178 GB ] [ VIRT MEM : 8.774723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 69.232936 s ] [ CPU TIME: 3671.003555 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4633
|
||
|
|
* Number of comb teeth 68
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 4633
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6856342371553183E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2289535675 0.979E-03 1.2600311231 0.1301915190 9.7944
|
||
|
|
29 -154.2289134761 0.959E-04 1.2594290977 0.1301914397 10.8679
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264530 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80.772062 s ] [ CPU TIME: 4483.249916 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4614
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264530 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 80.772359 s ] [ CPU TIME: 4483.272093 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4614
|
||
|
|
* Number of comb teeth 17
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 4614
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.6856096453964711E-01
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0692296115 0.191E-03 1.5224853428 0.1923234508 9.5163
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 6556
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.783116 0.3242477
|
||
|
|
# Total weight 1.783116 0.4929489
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264782 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 90.968162 s ] [ CPU TIME: 5200.385232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 4634
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.264782 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 90.968452 s ] [ CPU TIME: 5200.407041 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 4634
|
||
|
|
* Number of comb teeth 74
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7676706 0.9727432
|
||
|
|
# Total weight 0.7676706 1.478847
|
||
|
|
* Correlation ratio 0.3623385027157519
|
||
|
|
|
||
|
|
Summary at N_det = 4636
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.85107091 -153.57268425
|
||
|
|
# Excit. (au) 0.00000000 0.27838666
|
||
|
|
# Excit. (eV) 0.00000000 7.57528973
|
||
|
|
# PT2 -0.37784371 0.00007768 -0.49645630 0.00000495
|
||
|
|
# rPT2 -0.33431866 0.00006873 -0.41638811 0.00000416
|
||
|
|
#
|
||
|
|
# E+PT2 -154.22891462 0.00007768 -154.06914056 0.00000495
|
||
|
|
# E+rPT2 -154.18538957 0.00006873 -153.98907237 0.00000416
|
||
|
|
# Excit. (au) 0.00000000 0.00010985 0.15977406 0.00007784
|
||
|
|
# Excit. (eV) 0.00000000 0.00298924 4.34767537 0.00211801
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 4636
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 1056
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.073177029077694E-012
|
||
|
|
E = -153.851070908614
|
||
|
|
Variance = 1.25945054753917
|
||
|
|
PT norm = 0.360818947705668
|
||
|
|
PT2 = -0.377843709664281
|
||
|
|
rPT2 = -0.334318658822596
|
||
|
|
E+PT2 = -154.228914618279 +/- 7.767747030264333E-005
|
||
|
|
E+rPT2 = -154.185389567437 +/- 6.872954882690921E-005
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.627898928209238E-011
|
||
|
|
E = -153.572684252170
|
||
|
|
Variance = 1.52225447499242
|
||
|
|
PT norm = 0.438511356670913
|
||
|
|
PT2 = -0.496456304342566
|
||
|
|
rPT2 = -0.416388113759443
|
||
|
|
E+PT2 = -154.069140556512 +/- 4.954085045121019E-006
|
||
|
|
E+rPT2 = -153.989072365929 +/- 4.155093024900764E-006
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.278386656444582 7.57528972816105
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.159774061766297 4.34767536771556
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.196317201507725 5.34206523773829
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.433715293455
|
||
|
|
Vee = 149.046077925701
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.697994679099
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.514014039005
|
||
|
|
Vee = 148.521622325518
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.581135681277
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3769 -154.24769978
|
||
|
|
-0.4068 -154.25982058
|
||
|
|
-0.4277 -154.26429301
|
||
|
|
-0.4426 -154.26564838
|
||
|
|
-0.4534 -154.26493733
|
||
|
|
-0.4614 -154.26427697
|
||
|
|
-0.4691 -154.26418424
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4234 -154.19040549 0.05729429 1.55905775
|
||
|
|
-0.2907 -153.05220419 1.20761639 32.86092848
|
||
|
|
-0.1897 -153.22499578 1.03929723 28.28072921
|
||
|
|
-0.1091 -153.29207441 0.97357396 26.49230732
|
||
|
|
-0.2011 -153.27555677 0.98938056 26.92242687
|
||
|
|
-0.1690 -153.21635185 1.04792512 28.51550611
|
||
|
|
-0.3022 -153.21248579 1.05169845 28.61818363
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 2626
|
||
|
|
* Number of unique beta determinants 2626
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.266232 GB ] [ VIRT MEM : 8.823608 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 91.046834 s ] [ CPU TIME: 5205.952071 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 11195
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2272903546690941E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.8510954012 0.000045 0.271E-01 -153.5726842921 0.000000 0.292E-01
|
||
|
|
2 -153.9145055597 0.000003 0.171E-02 -153.6139049722 0.000007 0.469E-01
|
||
|
|
3 -153.9152579045 0.000001 0.711E-04 -153.6159711841 0.000009 0.159E+00
|
||
|
|
4 -153.9153348890 0.000000 0.378E-05 -153.6168201852 0.000005 0.278E-02
|
||
|
|
5 -153.9153402409 0.000000 0.215E-06 -153.6171503355 0.000004 0.613E-04
|
||
|
|
6 -153.9153405825 0.000000 0.749E-08 -153.6172025380 0.000002 0.354E-05
|
||
|
|
7 -153.9153405952 0.000000 0.216E-09 -153.6172065057 0.000001 0.170E-06
|
||
|
|
8 -153.9153405955 0.000000 0.787E-11 -153.6172066937 0.000000 0.206E-07
|
||
|
|
9 -153.9153405956 -0.000000 0.266E-12 -153.6172067153 0.000000 0.314E-08
|
||
|
|
10 -153.9153405956 -0.000000 0.764E-14 -153.6172067188 0.000000 0.206E-09
|
||
|
|
11 -153.9153405956 -0.000000 0.205E-15 -153.6172067191 0.000000 0.108E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.280376 GB ] [ VIRT MEM : 8.836132 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 91.324003 s ] [ CPU TIME: 5225.859081 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.276413 GB ] [ VIRT MEM : 8.831123 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 91.324876 s ] [ CPU TIME: 5225.922834 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9153405955540
|
||
|
|
* S^2 of state 1 -0.4140095094750472E-12
|
||
|
|
* Energy of state 2 -153.6172067190693
|
||
|
|
* S^2 of state 2 0.9481686954663606E-11
|
||
|
|
* Saved determinants 11195
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7676706 0.9727432
|
||
|
|
# Total weight 0.7676706 1.321864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.274406 GB ] [ VIRT MEM : 8.828617 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 94.239571 s ] [ CPU TIME: 5256.876882 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11189
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.274406 GB ] [ VIRT MEM : 8.828617 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 94.239860 s ] [ CPU TIME: 5256.887392 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11189
|
||
|
|
* Number of comb teeth 91
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* PT2 Energy denominator -153.9153405955540
|
||
|
|
* PT2 Energy denominator -153.6172067190693
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.272671 GB ] [ VIRT MEM : 8.827007 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 94.257111 s ] [ CPU TIME: 5257.506814 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11177
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.272671 GB ] [ VIRT MEM : 8.827007 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 94.257398 s ] [ CPU TIME: 5257.517186 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11177
|
||
|
|
* Number of comb teeth 89
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 11502
|
||
|
|
* Number of fragmented tasks 325
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1406786247715354
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2236958609 0.130E-02 1.1045967926 0.0982451535 10.8396
|
||
|
|
14 -154.2233456292 0.249E-03 1.1025137806 0.0981753736 12.4067
|
||
|
|
19 -154.2233735785 0.228E-03 1.1025837999 0.0981839764 13.9268
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.454823 GB ] [ VIRT MEM : 8.990009 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 108.651159 s ] [ CPU TIME: 6272.992391 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11152
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.454823 GB ] [ VIRT MEM : 8.990009 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 108.651464 s ] [ CPU TIME: 6273.014839 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11152
|
||
|
|
* Number of comb teeth 41
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
* Number of tasks 11314
|
||
|
|
* Number of fragmented tasks 162
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.1406759583950043
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0626043225 0.596E-03 1.4445911296 0.1585825614 10.5040
|
||
|
|
113 -154.0627657989 0.202E-04 1.4446296457 0.1586526303 11.5065
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 15832
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.7676706 0.9727432
|
||
|
|
# Total weight 0.7676706 1.321864
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.467915 GB ] [ VIRT MEM : 9.003635 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.634987 s ] [ CPU TIME: 7121.968593 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 11189
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.467915 GB ] [ VIRT MEM : 9.003635 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.635268 s ] [ CPU TIME: 7121.990893 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 11189
|
||
|
|
* Number of comb teeth 91
|
||
|
|
* pt2_n_tasks_max 2
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2737004 2.839131
|
||
|
|
# Total weight 0.2737004 3.858106
|
||
|
|
* Correlation ratio 0.4754518255923661
|
||
|
|
|
||
|
|
Summary at N_det = 11195
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.91534060 -153.61720672
|
||
|
|
# Excit. (au) 0.00000000 0.29813388
|
||
|
|
# Excit. (eV) 0.00000000 8.11263917
|
||
|
|
# PT2 -0.30803298 0.00022781 -0.44555862 0.00001893
|
||
|
|
# rPT2 -0.28049306 0.00020745 -0.38454914 0.00001634
|
||
|
|
#
|
||
|
|
# E+PT2 -154.22337358 0.00022781 -154.06276534 0.00001893
|
||
|
|
# E+rPT2 -154.19583365 0.00020745 -154.00175586 0.00001634
|
||
|
|
# Excit. (au) 0.00000000 0.00032218 0.16060824 0.00022860
|
||
|
|
# Excit. (eV) 0.00000000 0.00876686 4.37037453 0.00622047
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 11195
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 2439
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -4.140095094750472E-013
|
||
|
|
E = -153.915340595554
|
||
|
|
Variance = 1.10258379994895
|
||
|
|
PT norm = 0.313343224519763
|
||
|
|
PT2 = -0.308032982986390
|
||
|
|
rPT2 = -0.280493059104272
|
||
|
|
E+PT2 = -154.223373578540 +/- 2.278129553633538E-004
|
||
|
|
E+rPT2 = -154.195833654658 +/- 2.074451642611122E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 9.481686954663606E-012
|
||
|
|
E = -153.617206719069
|
||
|
|
Variance = 1.44463704650551
|
||
|
|
PT norm = 0.398311393340647
|
||
|
|
PT2 = -0.445558619260047
|
||
|
|
rPT2 = -0.384549141855996
|
||
|
|
E+PT2 = -154.062765338329 +/- 1.892965448320343E-005
|
||
|
|
E+rPT2 = -154.001755860925 +/- 1.633765361611789E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.298133876484712 8.11263916523624
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.160608240211056 4.37037452824551
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.194077793732987 5.28112782453827
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.380204751462
|
||
|
|
Vee = 148.903329793833
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.722962582034
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.526305110103
|
||
|
|
Vee = 148.445208619163
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.625317991830
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.3343 -154.25025932
|
||
|
|
-0.3769 -154.24929882
|
||
|
|
-0.4068 -154.25424662
|
||
|
|
-0.4277 -154.25735632
|
||
|
|
-0.4426 -154.25892222
|
||
|
|
-0.4534 -154.25918685
|
||
|
|
-0.4614 -154.25925642
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.4164 -154.15494633 0.09531299 2.59359946
|
||
|
|
-0.4234 -154.15909882 0.09020000 2.45446803
|
||
|
|
-0.2907 -153.05729147 1.19695515 32.57082132
|
||
|
|
-0.1897 -153.20971979 1.04763654 28.50765333
|
||
|
|
-0.1091 -153.28059087 0.97833135 26.62176241
|
||
|
|
-0.2011 -153.26109663 0.99809021 27.15942864
|
||
|
|
-0.1690 -153.20066999 1.05858643 28.80561512
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 5758
|
||
|
|
* Number of unique beta determinants 5758
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.471844 GB ] [ VIRT MEM : 9.003635 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 120.768552 s ] [ CPU TIME: 7131.426642 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 26962
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.5289169773459435E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9149074402 0.000251 0.417E-02 -153.6169077319 0.000092 0.614E-01
|
||
|
|
2 -153.9252372259 0.000004 0.248E-03 -153.7468391067 0.000010 0.225E-01
|
||
|
|
3 -153.9254521639 0.000000 0.229E-04 -153.7560862923 0.000013 0.274E-02
|
||
|
|
4 -153.9254878805 0.000000 0.253E-05 -153.7591199093 0.000007 0.448E-03
|
||
|
|
5 -153.9254912184 0.000000 0.116E-06 -153.7595686182 0.000002 0.267E-04
|
||
|
|
6 -153.9254914020 0.000000 0.500E-08 -153.7596046988 0.000000 0.178E-05
|
||
|
|
7 -153.9254914109 0.000000 0.272E-09 -153.7596071848 0.000000 0.137E-06
|
||
|
|
8 -153.9254914113 0.000000 0.178E-10 -153.7596073669 0.000000 0.110E-07
|
||
|
|
9 -153.9254914113 0.000000 0.900E-12 -153.7596073824 0.000000 0.662E-09
|
||
|
|
10 -153.9254914113 -0.000000 0.683E-13 -153.7596073833 0.000000 0.483E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.515751 GB ] [ VIRT MEM : 9.047852 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.479538 s ] [ CPU TIME: 7182.491430 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.502682 GB ] [ VIRT MEM : 9.029610 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 121.481609 s ] [ CPU TIME: 7182.640899 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9254914113431
|
||
|
|
* S^2 of state 1 -0.1152953561312890E-11
|
||
|
|
* Energy of state 2 -153.7596073833060
|
||
|
|
* S^2 of state 2 0.2924262316601517E-09
|
||
|
|
* Saved determinants 26962
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2737004 2.839131
|
||
|
|
# Total weight 0.2737004 3.370678
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.494392 GB ] [ VIRT MEM : 9.017399 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 122.404179 s ] [ CPU TIME: 7218.718445 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26922
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.494392 GB ] [ VIRT MEM : 9.017399 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 122.404526 s ] [ CPU TIME: 7218.744331 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26922
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* PT2 Energy denominator -153.9254914113431
|
||
|
|
* PT2 Energy denominator -153.7596073833060
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.501179 GB ] [ VIRT MEM : 9.023090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 122.425299 s ] [ CPU TIME: 7220.234610 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26818
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.501179 GB ] [ VIRT MEM : 9.023090 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 122.425638 s ] [ CPU TIME: 7220.259818 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26818
|
||
|
|
* Number of comb teeth 91
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 27518
|
||
|
|
* Number of fragmented tasks 350
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3139745178073645
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2235318271 0.894E-03 1.0847337369 0.0932306265 12.2317
|
||
|
|
9 -154.2236782716 0.497E-03 1.0824057711 0.0934210782 13.3256
|
||
|
|
10 -154.2235288240 0.488E-03 1.0819719944 0.0933695484 14.7485
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.978603 GB ] [ VIRT MEM : 9.445621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138.689558 s ] [ CPU TIME: 8376.128493 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26906
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.978603 GB ] [ VIRT MEM : 9.445621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138.689925 s ] [ CPU TIME: 8376.154602 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26906
|
||
|
|
* Number of comb teeth 94
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
* Number of tasks 27564
|
||
|
|
* Number of fragmented tasks 329
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.3139789574593306
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0481045798 0.103E-02 1.0862706655 0.0863462821 12.6112
|
||
|
|
8 -154.0492951358 0.471E-03 1.0919338190 0.0866513596 13.7560
|
||
|
|
9 -154.0493329340 0.394E-03 1.0920945064 0.0866650357 14.9461
|
||
|
|
12 -154.0490990476 0.310E-03 1.0911643812 0.0866011571 16.7870
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 38130
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2737004 2.839131
|
||
|
|
# Total weight 0.2737004 3.370678
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.049419 GB ] [ VIRT MEM : 9.517529 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 155.878167 s ] [ CPU TIME: 9599.637025 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 26922
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.049419 GB ] [ VIRT MEM : 9.517529 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 155.878521 s ] [ CPU TIME: 9599.662214 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 26922
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3624670 2.143841
|
||
|
|
# Total weight 0.3624670 2.545214
|
||
|
|
* Correlation ratio 0.4920477494778731
|
||
|
|
|
||
|
|
Summary at N_det = 26962
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.92549141 -153.75960738
|
||
|
|
# Excit. (au) 0.00000000 0.16588403
|
||
|
|
# Excit. (eV) 0.00000000 4.51393608
|
||
|
|
# PT2 -0.29844431 0.00041629 -0.28949166 0.00030970
|
||
|
|
# rPT2 -0.27293637 0.00038071 -0.26641943 0.00028502
|
||
|
|
#
|
||
|
|
# E+PT2 -154.22393572 0.00041629 -154.04909905 0.00030970
|
||
|
|
# E+rPT2 -154.19842778 0.00038071 -154.02602682 0.00028502
|
||
|
|
# Excit. (au) 0.00000000 0.00058873 0.17483667 0.00051886
|
||
|
|
# Excit. (eV) 0.00000000 0.01602015 4.75754996 0.01411891
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 26962
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 5606
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -1.152953561312890E-012
|
||
|
|
E = -153.925491411343
|
||
|
|
Variance = 1.08403833181334
|
||
|
|
PT norm = 0.305708123997244
|
||
|
|
PT2 = -0.298444305711013
|
||
|
|
rPT2 = -0.272936366915048
|
||
|
|
E+PT2 = -154.223935717054 +/- 4.162945796632580E-004
|
||
|
|
E+rPT2 = -154.198427778258 +/- 3.807140158664580E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.924262316601517E-010
|
||
|
|
E = -153.759607383306
|
||
|
|
Variance = 1.09116438123568
|
||
|
|
PT norm = 0.294280745360607
|
||
|
|
PT2 = -0.289491664319837
|
||
|
|
rPT2 = -0.266419433138760
|
||
|
|
E+PT2 = -154.049099047626 +/- 3.097012924700236E-004
|
||
|
|
E+rPT2 = -154.026026816445 +/- 2.850183716897825E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.165884028037112 4.51393608337572
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.174836669428289 4.75754995925841
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.172400961813395 4.69127095324728
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.395376895467
|
||
|
|
Vee = 148.891295873789
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.740017830294
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.956981808415
|
||
|
|
Vee = 147.726115745428
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.632686899640
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2805 -154.29212362
|
||
|
|
-0.3343 -154.25405808
|
||
|
|
-0.3769 -154.25190204
|
||
|
|
-0.4068 -154.25528233
|
||
|
|
-0.4277 -154.25757133
|
||
|
|
-0.4426 -154.25876716
|
||
|
|
-0.4534 -154.25898441
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.3845 -154.08076541 0.21135821 5.75135219
|
||
|
|
-0.4164 -154.08932395 0.16473413 4.48264587
|
||
|
|
-0.4234 -154.09310383 0.15879821 4.32112102
|
||
|
|
-0.2907 -153.67550137 0.57978096 15.77664978
|
||
|
|
-0.1897 -153.40592366 0.85164767 23.17452259
|
||
|
|
-0.1091 -153.35368939 0.90507777 24.62843024
|
||
|
|
-0.2011 -153.31582210 0.94316231 25.66476362
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 12008
|
||
|
|
* Number of unique beta determinants 12008
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.064617 GB ] [ VIRT MEM : 9.534161 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 156.301487 s ] [ CPU TIME: 9629.888255 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 65081
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1219087131321430
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9254910914 0.000000 0.118E-02 -153.7594786841 0.000070 0.329E-01
|
||
|
|
2 -153.9318009787 0.000000 0.428E-03 -153.8545613152 0.000003 0.446E-02
|
||
|
|
3 -153.9321014593 0.000000 0.474E-04 -153.8569642174 0.000001 0.500E-03
|
||
|
|
4 -153.9321840862 0.000000 0.649E-05 -153.8577842476 0.000002 0.819E-04
|
||
|
|
5 -153.9321937486 0.000000 0.735E-06 -153.8578972957 0.000001 0.155E-04
|
||
|
|
6 -153.9321944248 0.000000 0.247E-07 -153.8579062191 0.000000 0.379E-06
|
||
|
|
7 -153.9321944672 0.000000 0.143E-08 -153.8579068192 0.000000 0.234E-07
|
||
|
|
8 -153.9321944696 0.000000 0.748E-10 -153.8579068547 0.000000 0.140E-08
|
||
|
|
9 -153.9321944697 0.000000 0.552E-11 -153.8579068569 0.000000 0.134E-09
|
||
|
|
10 -153.9321944697 0.000000 0.447E-12 -153.8579068571 0.000000 0.136E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.136696 GB ] [ VIRT MEM : 9.610039 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 159.804113 s ] [ CPU TIME: 9881.447202 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.104752 GB ] [ VIRT MEM : 9.566086 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 159.808408 s ] [ CPU TIME: 9881.756425 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.9321944696965
|
||
|
|
* S^2 of state 1 0.2142303780003243E-11
|
||
|
|
* Energy of state 2 -153.8579068571183
|
||
|
|
* S^2 of state 2 0.4289669507051282E-10
|
||
|
|
* Saved determinants 65081
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3624670 2.143841
|
||
|
|
# Total weight 0.3624670 2.448284
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.080357 GB ] [ VIRT MEM : 9.535923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 161.050709 s ] [ CPU TIME: 9932.150778 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 64993
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.080357 GB ] [ VIRT MEM : 9.535923 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 161.051148 s ] [ CPU TIME: 9932.182860 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 64993
|
||
|
|
* Number of comb teeth 96
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
* PT2 Energy denominator -153.9321944696965
|
||
|
|
* PT2 Energy denominator -153.8579068571183
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.095989 GB ] [ VIRT MEM : 9.551037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 161.089660 s ] [ CPU TIME: 9934.947698 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 64829
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.095989 GB ] [ VIRT MEM : 9.551037 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 161.090091 s ] [ CPU TIME: 9934.979290 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 64829
|
||
|
|
* Number of comb teeth 93
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
* Number of tasks 72248
|
||
|
|
* Number of fragmented tasks 5159
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7330126867815853
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2157673998 0.118E-02 1.0466779751 0.0873779555 15.8400
|
||
|
|
5 -154.2148310122 0.873E-03 1.0421421319 0.0871740993 19.9769
|
||
|
|
6 -154.2160781509 0.150E-02 1.0480150369 0.0874674052 21.8839
|
||
|
|
9 -154.2159750814 0.959E-03 1.0474521346 0.0874407842 24.2274
|
||
|
|
12 -154.2155829895 0.728E-03 1.0454397302 0.0873588231 25.8282
|
||
|
|
13 -154.2156000131 0.669E-03 1.0452741136 0.0873708244 27.3338
|
||
|
|
15 -154.2153261154 0.593E-03 1.0440613893 0.0873097913 30.5650
|
||
|
|
21 -154.2156857372 0.452E-03 1.0455389521 0.0873998931 32.4575
|
||
|
|
25 -154.2154802981 0.401E-03 1.0446767674 0.0873454640 36.5066
|
||
|
|
27 -154.2155548650 0.359E-03 1.0450130990 0.0873656905 37.6156
|
||
|
|
28 -154.2156432220 0.357E-03 1.0452926490 0.0873923029 39.2493
|
||
|
|
30 -154.2157347263 0.343E-03 1.0456315154 0.0874179647 43.8417
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.951340 GB ] [ VIRT MEM : 10.258411 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 205.265964 s ] [ CPU TIME: 13073.789349 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 64982
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 4.951340 GB ] [ VIRT MEM : 10.258411 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 205.266412 s ] [ CPU TIME: 13073.822190 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 64982
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
* Number of tasks 80532
|
||
|
|
* Number of fragmented tasks 12885
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 0.7330204588919877
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0592780505 0.451E-03 0.8273779265 0.0556350503 16.4451
|
||
|
|
4 -154.0591839542 0.442E-03 0.8251829945 0.0556868797 17.6925
|
||
|
|
5 -154.0598892992 0.814E-03 0.8289367669 0.0558257410 21.6440
|
||
|
|
6 -154.0591026712 0.965E-03 0.8247096731 0.0556740812 23.2741
|
||
|
|
7 -154.0592066484 0.823E-03 0.8257564348 0.0556922429 25.9753
|
||
|
|
10 -154.0586608725 0.645E-03 0.8240658450 0.0555462821 28.0266
|
||
|
|
12 -154.0589901158 0.588E-03 0.8257613960 0.0556225110 32.1745
|
||
|
|
15 -154.0588963589 0.467E-03 0.8259824172 0.0555747072 35.7779
|
||
|
|
18 -154.0587713221 0.397E-03 0.8253034789 0.0555499992 37.6835
|
||
|
|
20 -154.0585801019 0.371E-03 0.8248150994 0.0554877274 38.7541
|
||
|
|
21 -154.0585935528 0.353E-03 0.8247230056 0.0554955352 40.7515
|
||
|
|
24 -154.0585405102 0.303E-03 0.8250950497 0.0554533725 43.1075
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 92038
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3624670 2.143841
|
||
|
|
# Total weight 0.3624670 2.448284
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.219643 GB ] [ VIRT MEM : 10.526089 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 249.499656 s ] [ CPU TIME: 16229.070292 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 64993
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.219643 GB ] [ VIRT MEM : 10.526089 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 249.500106 s ] [ CPU TIME: 16229.102611 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 64993
|
||
|
|
* Number of comb teeth 96
|
||
|
|
* pt2_n_tasks_max 7
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8419243 0.7635068
|
||
|
|
# Total weight 0.8419243 0.8719311
|
||
|
|
* Correlation ratio 0.5097148542967646
|
||
|
|
|
||
|
|
Summary at N_det = 65081
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -153.93219447 -153.85790686
|
||
|
|
# Excit. (au) 0.00000000 0.07428761
|
||
|
|
# Excit. (eV) 0.00000000 2.02146969
|
||
|
|
# PT2 -0.28355625 0.00033213 -0.20063365 0.00030261
|
||
|
|
# rPT2 -0.26075976 0.00030543 -0.19009239 0.00028671
|
||
|
|
#
|
||
|
|
# E+PT2 -154.21575072 0.00033213 -154.05854051 0.00030261
|
||
|
|
# E+rPT2 -154.19295423 0.00030543 -154.04799925 0.00028671
|
||
|
|
# Excit. (au) 0.00000000 0.00046970 0.15721021 0.00044932
|
||
|
|
# Excit. (eV) 0.00000000 0.01278130 4.27790939 0.01222650
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 65081
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 12573
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.142303780003243E-012
|
||
|
|
E = -153.932194469697
|
||
|
|
Variance = 1.04569278491068
|
||
|
|
PT norm = 0.295674418069023
|
||
|
|
PT2 = -0.283556250773539
|
||
|
|
rPT2 = -0.260759756331040
|
||
|
|
E+PT2 = -154.215750720470 +/- 3.321309120754764E-004
|
||
|
|
E+rPT2 = -154.192954226028 +/- 3.054292595086364E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 4.289669507051282E-011
|
||
|
|
E = -153.857906857118
|
||
|
|
Variance = 0.825095049729289
|
||
|
|
PT norm = 0.235485397680741
|
||
|
|
PT2 = -0.200633653044699
|
||
|
|
rPT2 = -0.190092388984937
|
||
|
|
E+PT2 = -154.058540510163 +/- 3.026107854381206E-004
|
||
|
|
E+rPT2 = -154.047999246103 +/- 2.867116571103103E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 7.428761257824590E-002 2.02146969140247
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.157210210307086 4.27790938872957
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.144954979924336 3.94442745385394
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.250825989876
|
||
|
|
Vee = 148.736759556709
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.743300183431
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.633608607568
|
||
|
|
Vee = 147.329216635986
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.607913334423
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2729 -154.07573917
|
||
|
|
-0.2805 -154.14834410
|
||
|
|
-0.3343 -154.23428184
|
||
|
|
-0.3769 -154.24018038
|
||
|
|
-0.4068 -154.24566573
|
||
|
|
-0.4277 -154.24898477
|
||
|
|
-0.4426 -154.25086048
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.2664 -154.10272155 -0.02698238 -0.73422834
|
||
|
|
-0.3845 -154.09115343 0.05719066 1.55623778
|
||
|
|
-0.4164 -154.09418710 0.14009474 3.81217348
|
||
|
|
-0.4234 -154.09589162 0.14428876 3.92629862
|
||
|
|
-0.2907 -153.95153956 0.29412616 8.00358362
|
||
|
|
-0.1897 -153.67898457 0.57000020 15.51050150
|
||
|
|
-0.1091 -153.51135942 0.73950107 20.12285685
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 26873
|
||
|
|
* Number of unique alpha determinants 26873
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.263195 GB ] [ VIRT MEM : 10.567184 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 253.595004 s ] [ CPU TIME: 16364.295758 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 157120
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.2878846600651741
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.9321945947 0.000000 0.444E-01 -153.8579100931 0.000002 0.204E-01
|
||
|
|
2 -154.0610309212 0.000004 0.395E-02 -153.9157906468 0.000001 0.750E-03
|
||
|
|
3 -154.0634891452 0.000001 0.151E-03 -153.9163678200 0.000000 0.778E-04
|
||
|
|
4 -154.0637418177 0.000000 0.647E-05 -153.9164464798 0.000000 0.770E-05
|
||
|
|
5 -154.0637550228 0.000000 0.386E-06 -153.9164557259 0.000000 0.122E-05
|
||
|
|
6 -154.0637557922 0.000000 0.214E-07 -153.9164577734 0.000000 0.100E-06
|
||
|
|
7 -154.0637558341 0.000000 0.105E-08 -153.9164579649 0.000000 0.646E-08
|
||
|
|
8 -154.0637558361 0.000000 0.561E-10 -153.9164579768 0.000000 0.371E-09
|
||
|
|
9 -154.0637558362 0.000000 0.336E-11 -153.9164579774 0.000000 0.228E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.460522 GB ] [ VIRT MEM : 10.803719 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 267.402801 s ] [ CPU TIME: 17351.187071 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.390408 GB ] [ VIRT MEM : 10.698242 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 267.415200 s ] [ CPU TIME: 17352.078362 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.0637558361625
|
||
|
|
* S^2 of state 1 0.7193441225417018E-11
|
||
|
|
* Energy of state 2 -153.9164579774364
|
||
|
|
* S^2 of state 2 0.6995646668208026E-10
|
||
|
|
* Saved determinants 157120
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8419243 0.7635068
|
||
|
|
# Total weight 0.8419243 0.8585969
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.297031 GB ] [ VIRT MEM : 10.599796 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 270.059881 s ] [ CPU TIME: 17417.107750 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 156884
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.297031 GB ] [ VIRT MEM : 10.599796 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 270.060564 s ] [ CPU TIME: 17417.156028 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 156884
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 16
|
||
|
|
* PT2 Energy denominator -154.0637558361625
|
||
|
|
* PT2 Energy denominator -153.9164579774364
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.352741 GB ] [ VIRT MEM : 10.657658 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 270.178840 s ] [ CPU TIME: 17425.414073 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 156139
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.352741 GB ] [ VIRT MEM : 10.657658 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 270.179529 s ] [ CPU TIME: 17425.462675 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 156139
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 16
|
||
|
|
* Number of tasks 204742
|
||
|
|
* Number of fragmented tasks 12749
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.744739579148590
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2269928253 0.190E-02 0.7041347749 0.0427642962 23.5173
|
||
|
|
4 -154.2264878875 0.111E-02 0.7030293273 0.0426021584 26.3081
|
||
|
|
6 -154.2265504921 0.808E-03 0.7030198776 0.0426240259 28.2811
|
||
|
|
7 -154.2269814979 0.772E-03 0.7058225098 0.0427044415 30.4333
|
||
|
|
8 -154.2275905539 0.917E-03 0.7096507114 0.0428107613 32.6296
|
||
|
|
9 -154.2275261453 0.805E-03 0.7100634378 0.0427752910 33.7781
|
||
|
|
10 -154.2275000900 0.717E-03 0.7102551300 0.0427597277 37.9921
|
||
|
|
12 -154.2278031828 0.629E-03 0.7112849790 0.0428394151 40.1671
|
||
|
|
14 -154.2278186179 0.518E-03 0.7116786898 0.0428245380 54.0241
|
||
|
|
17 -154.2276260575 0.466E-03 0.7103287771 0.0427990529 56.3621
|
||
|
|
24 -154.2277352554 0.419E-03 0.7113117578 0.0428065546 58.9781
|
||
|
|
27 -154.2277310901 0.371E-03 0.7112916116 0.0428021595 61.0591
|
||
|
|
29 -154.2276900641 0.361E-03 0.7109430787 0.0427970409 72.3418
|
||
|
|
36 -154.2276972135 0.311E-03 0.7110290295 0.0427927482 76.2254
|
||
|
|
40 -154.2277033753 0.276E-03 0.7111012800 0.0427935623 77.3050
|
||
|
|
41 -154.2277259150 0.270E-03 0.7111695093 0.0427986668 79.3968
|
||
|
|
43 -154.2277384586 0.257E-03 0.7114658828 0.0427924235 81.1167
|
||
|
|
45 -154.2277660735 0.245E-03 0.7115833588 0.0428012004 83.2712
|
||
|
|
46 -154.2277817573 0.240E-03 0.7116821034 0.0428040934 85.0794
|
||
|
|
49 -154.2276903311 0.227E-03 0.7114778464 0.0427737329 97.5332
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.871010 GB ] [ VIRT MEM : 10.838280 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 368.420592 s ] [ CPU TIME: 24412.674645 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 156799
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.871010 GB ] [ VIRT MEM : 10.838280 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 368.421268 s ] [ CPU TIME: 24412.722922 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 156799
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 16
|
||
|
|
* Number of tasks 219718
|
||
|
|
* Number of fragmented tasks 18529
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 1.744772205986083
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0563591659 0.393E-03 0.6471430908 0.0341069915 29.9201
|
||
|
|
4 -154.0570209435 0.736E-03 0.6476059503 0.0343748782 32.3704
|
||
|
|
5 -154.0570358785 0.512E-03 0.6471001628 0.0344043688 36.7185
|
||
|
|
7 -154.0570665862 0.637E-03 0.6462768090 0.0344416694 43.8278
|
||
|
|
9 -154.0565660051 0.687E-03 0.6432157525 0.0343447844 48.7734
|
||
|
|
11 -154.0563205377 0.566E-03 0.6400250268 0.0343620342 52.6906
|
||
|
|
13 -154.0564536159 0.484E-03 0.6405871024 0.0343973688 56.4865
|
||
|
|
14 -154.0564243958 0.448E-03 0.6402565091 0.0343961578 59.1194
|
||
|
|
17 -154.0565739227 0.415E-03 0.6413291782 0.0344100299 63.5446
|
||
|
|
19 -154.0565438322 0.389E-03 0.6411118107 0.0344053995 64.6777
|
||
|
|
20 -154.0565025691 0.382E-03 0.6412943187 0.0343843045 67.4394
|
||
|
|
21 -154.0566144100 0.380E-03 0.6418211995 0.0344087024 69.7226
|
||
|
|
22 -154.0566116387 0.362E-03 0.6420624352 0.0343970560 74.6994
|
||
|
|
24 -154.0566051982 0.327E-03 0.6420126982 0.0343923274 77.5814
|
||
|
|
27 -154.0565954735 0.305E-03 0.6417855131 0.0343944823 80.0905
|
||
|
|
28 -154.0566029468 0.266E-03 0.6416845821 0.0344034088 81.5796
|
||
|
|
29 -154.0566955978 0.273E-03 0.6421325882 0.0344234406 85.0867
|
||
|
|
31 -154.0566969642 0.290E-03 0.6424421184 0.0344125191 86.9616
|
||
|
|
32 -154.0565754641 0.289E-03 0.6419524552 0.0343829590 89.8907
|
||
|
|
34 -154.0564444776 0.295E-03 0.6414992234 0.0343455562 94.2137
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 222201
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.8419243 0.7635068
|
||
|
|
# Total weight 0.8419243 0.8585969
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.652729 GB ] [ VIRT MEM : 10.608891 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 463.409295 s ] [ CPU TIME: 31172.388237 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 156884
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.652729 GB ] [ VIRT MEM : 10.608891 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 463.409957 s ] [ CPU TIME: 31172.434946 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 156884
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 16
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.123039 0.3774374
|
||
|
|
# Total weight 2.123039 0.4244449
|
||
|
|
* Correlation ratio 0.7192000577541670
|
||
|
|
|
||
|
|
Summary at N_det = 157120
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.06375584 -153.91645798
|
||
|
|
# Excit. (au) 0.00000000 0.14729786
|
||
|
|
# Excit. (eV) 0.00000000 4.00818046
|
||
|
|
# PT2 -0.16393449 0.00022690 -0.13998650 0.00029460
|
||
|
|
# rPT2 -0.15721003 0.00021759 -0.13533823 0.00028482
|
||
|
|
#
|
||
|
|
# E+PT2 -154.22769033 0.00022690 -154.05644448 0.00029460
|
||
|
|
# E+rPT2 -154.22096587 0.00021759 -154.05179621 0.00028482
|
||
|
|
# Excit. (au) 0.00000000 0.00032088 0.17124585 0.00037185
|
||
|
|
# Excit. (eV) 0.00000000 0.00873156 4.65983884 0.01011856
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 157120
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 29233
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 7.193441225417018E-012
|
||
|
|
E = -154.063755836162
|
||
|
|
Variance = 0.711477846386621
|
||
|
|
PT norm = 0.206818115620076
|
||
|
|
PT2 = -0.163934494900235
|
||
|
|
rPT2 = -0.157210034852603
|
||
|
|
E+PT2 = -154.227690331063 +/- 2.268955374215268E-004
|
||
|
|
E+rPT2 = -154.220965871015 +/- 2.175884664642797E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 6.995646668208026E-011
|
||
|
|
E = -153.916457977436
|
||
|
|
Variance = 0.641499223370179
|
||
|
|
PT norm = 0.185325541239761
|
||
|
|
PT2 = -0.139986500213294
|
||
|
|
rPT2 = -0.135338233310280
|
||
|
|
E+PT2 = -154.056444477650 +/- 2.946031436319923E-004
|
||
|
|
E+rPT2 = -154.051796210747 +/- 2.848208143360830E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.147297858726063 4.00818045821024
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.171245853413003 4.65983884040052
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.169169660268381 4.60334272523823
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.427464840772
|
||
|
|
Vee = 148.685331627261
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.839805597308
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.441566649017
|
||
|
|
Vee = 147.065433859490
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.621103032050
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.2608 -154.26349338
|
||
|
|
-0.2729 -154.25577194
|
||
|
|
-0.2805 -154.25378957
|
||
|
|
-0.3343 -154.25110822
|
||
|
|
-0.3769 -154.24952756
|
||
|
|
-0.4068 -154.25049077
|
||
|
|
-0.4277 -154.25163018
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1901 -154.06118133 0.20231205 5.50519333
|
||
|
|
-0.2664 -154.08186511 0.17390683 4.73224784
|
||
|
|
-0.3845 -154.08353606 0.17025352 4.63283597
|
||
|
|
-0.4164 -154.08642865 0.16467957 4.48116113
|
||
|
|
-0.4234 -154.08794317 0.16158440 4.39693711
|
||
|
|
-0.2907 -154.02915247 0.22133831 6.02292441
|
||
|
|
-0.1897 -153.84979028 0.40183990 10.93462496
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 61337
|
||
|
|
* Number of unique alpha determinants 61337
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.780552 GB ] [ VIRT MEM : 10.736786 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 479.040007 s ] [ CPU TIME: 31663.652475 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 379253
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6842901930212975
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.0637379003 0.000011 0.252E-01 -153.9164289625 0.000016 0.100E-01
|
||
|
|
2 -154.1469287063 0.000002 0.128E-02 -153.9497674413 0.000001 0.142E-02
|
||
|
|
3 -154.1480430305 0.000000 0.116E-03 -153.9507802287 0.000000 0.196E-03
|
||
|
|
4 -154.1481810776 0.000000 0.371E-05 -153.9512005429 0.000000 0.810E-04
|
||
|
|
5 -154.1481881737 0.000000 0.239E-06 -153.9513042977 0.000000 0.448E-05
|
||
|
|
6 -154.1481886390 0.000000 0.210E-07 -153.9513120146 0.000000 0.404E-06
|
||
|
|
7 -154.1481886806 0.000000 0.156E-08 -153.9513126864 0.000000 0.362E-07
|
||
|
|
8 -154.1481886839 0.000000 0.111E-09 -153.9513127517 0.000000 0.409E-08
|
||
|
|
9 -154.1481886841 0.000000 0.710E-11 -153.9513127584 0.000000 0.370E-09
|
||
|
|
10 -154.1481886841 0.000000 0.427E-12 -153.9513127590 0.000000 0.301E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.169659 GB ] [ VIRT MEM : 11.193813 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 542.620908 s ] [ CPU TIME: 36154.729558 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.813625 GB ] [ VIRT MEM : 10.768997 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 542.666981 s ] [ CPU TIME: 36158.040525 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1481886841307
|
||
|
|
* S^2 of state 1 0.3159089659150938E-13
|
||
|
|
* Energy of state 2 -153.9513127590007
|
||
|
|
* S^2 of state 2 0.3927021753045043E-10
|
||
|
|
* Saved determinants 379253
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.123039 0.3774374
|
||
|
|
# Total weight 2.123039 0.4384574
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.743847 GB ] [ VIRT MEM : 10.695000 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 549.075921 s ] [ CPU TIME: 36268.413903 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 378052
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.743847 GB ] [ VIRT MEM : 10.695000 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 549.077067 s ] [ CPU TIME: 36268.496669 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 378052
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 38
|
||
|
|
* PT2 Energy denominator -154.1481886841307
|
||
|
|
* PT2 Energy denominator -153.9513127590007
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.868996 GB ] [ VIRT MEM : 10.821423 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 549.472236 s ] [ CPU TIME: 36296.484118 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 374396
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 5.868996 GB ] [ VIRT MEM : 10.821423 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 549.473388 s ] [ CPU TIME: 36296.566384 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 374396
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 38
|
||
|
|
* Number of tasks 537118
|
||
|
|
* Number of fragmented tasks 24218
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.186413492709399
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2385595090 0.197E-02 0.4757247054 0.0188875208 47.7655
|
||
|
|
4 -154.2369822542 0.221E-02 0.4651781142 0.0186322796 57.0219
|
||
|
|
5 -154.2370098055 0.166E-02 0.4644309465 0.0186684921 59.6544
|
||
|
|
6 -154.2370940754 0.134E-02 0.4647045231 0.0186823679 64.5384
|
||
|
|
7 -154.2373707079 0.116E-02 0.4653800092 0.0187764188 70.3182
|
||
|
|
10 -154.2376516255 0.864E-03 0.4677739053 0.0188260538 79.1566
|
||
|
|
12 -154.2377586686 0.732E-03 0.4685387124 0.0188560450 89.2105
|
||
|
|
14 -154.2378082876 0.686E-03 0.4686958289 0.0188619243 91.6634
|
||
|
|
15 -154.2377723918 0.638E-03 0.4684457752 0.0188549828 98.0428
|
||
|
|
17 -154.2377029997 0.564E-03 0.4682414819 0.0188373569 99.6434
|
||
|
|
18 -154.2376004275 0.542E-03 0.4674702789 0.0188253163 100.9025
|
||
|
|
19 -154.2375678969 0.522E-03 0.4673638506 0.0188103109 112.0437
|
||
|
|
21 -154.2374574535 0.479E-03 0.4669458283 0.0187823601 114.4494
|
||
|
|
22 -154.2375264208 0.462E-03 0.4673061571 0.0187948006 116.6065
|
||
|
|
23 -154.2375111540 0.441E-03 0.4674265791 0.0187800464 123.5545
|
||
|
|
24 -154.2377083122 0.467E-03 0.4685141520 0.0188198922 127.7884
|
||
|
|
28 -154.2377334371 0.391E-03 0.4684492469 0.0188276744 134.5118
|
||
|
|
30 -154.2378430559 0.374E-03 0.4690753143 0.0188463237 145.2904
|
||
|
|
33 -154.2378045490 0.361E-03 0.4688308739 0.0188385757 146.7734
|
||
|
|
34 -154.2378362361 0.351E-03 0.4689125547 0.0188458548 157.7063
|
||
|
|
35 -154.2377210412 0.360E-03 0.4681688715 0.0188271903 162.6525
|
||
|
|
39 -154.2375821383 0.341E-03 0.4669393286 0.0188135489 163.9934
|
||
|
|
41 -154.2375601695 0.325E-03 0.4665789459 0.0188170681 176.0927
|
||
|
|
43 -154.2375585897 0.313E-03 0.4667194580 0.0188116305 178.3184
|
||
|
|
44 -154.2375594898 0.306E-03 0.4667835414 0.0188117504 183.2965
|
||
|
|
46 -154.2377097819 0.305E-03 0.4676044105 0.0188390017 184.9154
|
||
|
|
47 -154.2378107799 0.315E-03 0.4684645400 0.0188493095 192.1434
|
||
|
|
49 -154.2378012880 0.302E-03 0.4684148561 0.0188458754 195.5710
|
||
|
|
51 -154.2377903486 0.298E-03 0.4685484066 0.0188368513 199.6103
|
||
|
|
52 -154.2378462701 0.298E-03 0.4688980355 0.0188474512 208.6304
|
||
|
|
58 -154.2379475674 0.281E-03 0.4693502222 0.0188687195 214.6244
|
||
|
|
61 -154.2380553243 0.269E-03 0.4698502543 0.0188923730 216.2928
|
||
|
|
63 -154.2380920080 0.263E-03 0.4700029008 0.0189011508 222.7144
|
||
|
|
65 -154.2381088046 0.258E-03 0.4700994842 0.0189038786 225.9113
|
||
|
|
68 -154.2380404498 0.251E-03 0.4694998185 0.0188986352 227.3715
|
||
|
|
69 -154.2380031243 0.250E-03 0.4693222094 0.0188910494 230.9815
|
||
|
|
70 -154.2380840727 0.228E-03 0.4695810124 0.0189135059 235.6554
|
||
|
|
73 -154.2380242351 0.223E-03 0.4691108668 0.0189061202 238.4215
|
||
|
|
76 -154.2380179468 0.220E-03 0.4691012006 0.0189033938 240.7265
|
||
|
|
77 -154.2380371846 0.218E-03 0.4691559684 0.0189083499 250.1598
|
||
|
|
80 -154.2380190522 0.211E-03 0.4690992034 0.0189030354 253.4824
|
||
|
|
82 -154.2380007866 0.205E-03 0.4689753958 0.0188998339 259.2758
|
||
|
|
85 -154.2380121950 0.201E-03 0.4691656520 0.0188988917 265.7214
|
||
|
|
86 -154.2380000315 0.199E-03 0.4690750244 0.0188972007 270.0964
|
||
|
|
87 -154.2380050489 0.197E-03 0.4691204548 0.0188970102 275.9185
|
||
|
|
92 -154.2380162085 0.191E-03 0.4693886267 0.0188932990 282.7925
|
||
|
|
96 -154.2380275146 0.186E-03 0.4695258520 0.0188930889 284.6865
|
||
|
|
98 -154.2380511611 0.183E-03 0.4696331166 0.0188980429 288.8723
|
||
|
|
101 -154.2380772310 0.183E-03 0.4698000300 0.0189022682 292.8316
|
||
|
|
103 -154.2380823351 0.179E-03 0.4699101919 0.0189003038 294.1631
|
||
|
|
104 -154.2380917797 0.180E-03 0.4700064302 0.0188997305 304.9487
|
||
|
|
109 -154.2381191772 0.172E-03 0.4702960743 0.0189023271 306.0452
|
||
|
|
113 -154.2380963903 0.168E-03 0.4701900651 0.0188970876 328.2591
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.903206 GB ] [ VIRT MEM : 11.388256 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 879.615307 s ] [ CPU TIME: 59852.528359 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 377671
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.903206 GB ] [ VIRT MEM : 11.388256 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 879.616481 s ] [ CPU TIME: 59852.612242 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 377671
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 38
|
||
|
|
* Number of tasks 528339
|
||
|
|
* Number of fragmented tasks 25308
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 4.186575391031802
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0652494768 0.260E-02 0.5612559070 0.0258101738 56.6639
|
||
|
|
5 -154.0650993512 0.154E-02 0.5593404376 0.0258331386 63.7761
|
||
|
|
6 -154.0653257946 0.114E-02 0.5600612336 0.0259050728 69.1769
|
||
|
|
7 -154.0655912534 0.997E-03 0.5624350314 0.0259145668 77.1892
|
||
|
|
8 -154.0660150343 0.943E-03 0.5636484971 0.0260327019 82.8939
|
||
|
|
9 -154.0664843887 0.940E-03 0.5668779617 0.0260970573 88.4443
|
||
|
|
11 -154.0665446912 0.745E-03 0.5671305155 0.0260928588 92.0775
|
||
|
|
12 -154.0671027548 0.887E-03 0.5698584470 0.0262121812 98.2484
|
||
|
|
13 -154.0671507819 0.798E-03 0.5702408946 0.0262215097 101.6690
|
||
|
|
14 -154.0672665282 0.747E-03 0.5702291732 0.0262661126 104.1829
|
||
|
|
15 -154.0671158152 0.646E-03 0.5688797974 0.0262557077 116.9879
|
||
|
|
18 -154.0672863001 0.562E-03 0.5702095239 0.0262823636 135.9239
|
||
|
|
24 -154.0675114608 0.461E-03 0.5715608664 0.0263141042 137.7189
|
||
|
|
25 -154.0674845737 0.421E-03 0.5711413998 0.0263154311 143.4520
|
||
|
|
27 -154.0674861038 0.390E-03 0.5709570243 0.0263267120 152.8369
|
||
|
|
29 -154.0673500137 0.375E-03 0.5701580680 0.0262995233 164.5000
|
||
|
|
31 -154.0674163830 0.352E-03 0.5699554898 0.0263301942 173.2687
|
||
|
|
34 -154.0671662275 0.366E-03 0.5687249551 0.0262824669 184.0282
|
||
|
|
41 -154.0669238992 0.331E-03 0.5671329646 0.0262393535 189.5699
|
||
|
|
43 -154.0670326433 0.325E-03 0.5677391167 0.0262565157 196.7929
|
||
|
|
44 -154.0671383782 0.315E-03 0.5684385378 0.0262769389 200.0679
|
||
|
|
45 -154.0671316565 0.308E-03 0.5681556290 0.0262829395 203.3819
|
||
|
|
47 -154.0670812898 0.281E-03 0.5678235713 0.0262736097 209.2939
|
||
|
|
49 -154.0671099816 0.271E-03 0.5678015533 0.0262846255 213.8819
|
||
|
|
50 -154.0671346345 0.266E-03 0.5680044102 0.0262864598 216.2375
|
||
|
|
54 -154.0670932793 0.248E-03 0.5673873500 0.0262913359 219.4369
|
||
|
|
55 -154.0671002681 0.244E-03 0.5673659270 0.0262935747 223.0409
|
||
|
|
58 -154.0670500472 0.234E-03 0.5670779008 0.0262825406 227.6529
|
||
|
|
61 -154.0670218180 0.226E-03 0.5669141692 0.0262778480 228.8430
|
||
|
|
62 -154.0669987224 0.223E-03 0.5667393990 0.0262754616 232.4154
|
||
|
|
63 -154.0669981283 0.220E-03 0.5667647574 0.0262738647 235.4305
|
||
|
|
65 -154.0669889537 0.214E-03 0.5665703633 0.0262766910 237.5351
|
||
|
|
67 -154.0669841554 0.206E-03 0.5666783604 0.0262697572 245.8163
|
||
|
|
72 -154.0669379096 0.203E-03 0.5664925392 0.0262574756 252.6260
|
||
|
|
74 -154.0668839802 0.202E-03 0.5662459126 0.0262462895 254.2619
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 536344
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 2.123039 0.3774374
|
||
|
|
# Total weight 2.123039 0.4384574
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.969994 GB ] [ VIRT MEM : 11.293747 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1137.015201 s ] [ CPU TIME: 78184.768458 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 378052
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.969994 GB ] [ VIRT MEM : 11.293747 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1137.016337 s ] [ CPU TIME: 78184.850797 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 378052
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 38
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.243545 0.5941911
|
||
|
|
# Total weight 1.243545 0.6902536
|
||
|
|
* Correlation ratio 0.8467078151463266
|
||
|
|
|
||
|
|
Summary at N_det = 379253
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.14818868 -153.95131276
|
||
|
|
# Excit. (au) 0.00000000 0.19687593
|
||
|
|
# Excit. (eV) 0.00000000 5.35726889
|
||
|
|
# PT2 -0.08985034 0.00016468 -0.11556406 0.00019896
|
||
|
|
# rPT2 -0.08818478 0.00016162 -0.11260886 0.00019388
|
||
|
|
#
|
||
|
|
# E+PT2 -154.23803903 0.00016468 -154.06687682 0.00019896
|
||
|
|
# E+rPT2 -154.23637346 0.00016162 -154.06392162 0.00019388
|
||
|
|
# Excit. (au) 0.00000000 0.00023289 0.17116221 0.00025827
|
||
|
|
# Excit. (eV) 0.00000000 0.00633723 4.65756274 0.00702800
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 379253
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 64194
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.159089659150938E-014
|
||
|
|
E = -154.148188684131
|
||
|
|
Variance = 0.469839466199343
|
||
|
|
PT norm = 0.137430723723387
|
||
|
|
PT2 = -8.985034287845423E-002
|
||
|
|
rPT2 = -8.818477898369124E-002
|
||
|
|
E+PT2 = -154.238039027009 +/- 1.646771411279263E-004
|
||
|
|
E+rPT2 = -154.236373463114 +/- 1.616245061376904E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 3.927021753045043E-011
|
||
|
|
E = -153.951312759001
|
||
|
|
Variance = 0.566234379742859
|
||
|
|
PT norm = 0.161997014581289
|
||
|
|
PT2 = -0.115564059556796
|
||
|
|
rPT2 = -0.112608861517927
|
||
|
|
E+PT2 = -154.066876818557 +/- 1.989648912496929E-004
|
||
|
|
E+rPT2 = -154.063921620519 +/- 1.938769715393620E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.196875925130030 5.35726888783770
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.171162208451688 4.65756274418112
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.172451842595791 4.69265549039848
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.537375942348
|
||
|
|
Vee = 148.639922168571
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.910693309605
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -553.718060787135
|
||
|
|
Vee = 147.252560544647
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.675615703446
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.1572 -154.25605778
|
||
|
|
-0.2608 -154.25946546
|
||
|
|
-0.2729 -154.25620769
|
||
|
|
-0.2805 -154.25530127
|
||
|
|
-0.3343 -154.25398221
|
||
|
|
-0.3769 -154.25284911
|
||
|
|
-0.4068 -154.25298159
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1353 -154.12399493 0.13206285 3.59361463
|
||
|
|
-0.1901 -154.08091491 0.17855055 4.85860984
|
||
|
|
-0.2664 -154.08693449 0.16927319 4.60616004
|
||
|
|
-0.3845 -154.08635386 0.16894741 4.59729494
|
||
|
|
-0.4164 -154.08820385 0.16577836 4.51106065
|
||
|
|
-0.4234 -154.08926335 0.16358575 4.45139685
|
||
|
|
-0.2907 -154.06016420 0.19281739 5.24683055
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 133581
|
||
|
|
* Number of unique alpha determinants 133581
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.822544 GB ] [ VIRT MEM : 11.219570 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1158.372094 s ] [ CPU TIME: 79707.905419 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 914511
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 1.607571132481098
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1476921815 0.000189 0.320E-02 -153.9509742870 0.000254 0.594E-02
|
||
|
|
2 -154.1586106314 0.000002 0.237E-03 -153.9719778011 0.000006 0.193E-02
|
||
|
|
3 -154.1588886883 0.000000 0.398E-04 -153.9734449383 0.000001 0.410E-03
|
||
|
|
4 -154.1589550805 0.000000 0.111E-04 -153.9744266046 0.000003 0.138E-03
|
||
|
|
5 -154.1589704886 0.000000 0.530E-06 -153.9746975502 0.000000 0.127E-04
|
||
|
|
6 -154.1589715034 0.000000 0.365E-07 -153.9747211994 0.000000 0.182E-05
|
||
|
|
7 -154.1589715837 0.000000 0.233E-08 -153.9747245659 0.000000 0.169E-06
|
||
|
|
8 -154.1589715887 0.000000 0.196E-09 -153.9747248664 0.000000 0.140E-07
|
||
|
|
9 -154.1589715891 0.000000 0.209E-10 -153.9747248955 0.000000 0.252E-08
|
||
|
|
10 -154.1589715891 0.000000 0.154E-11 -153.9747248997 0.000000 0.234E-09
|
||
|
|
11 -154.1589715892 0.000000 0.114E-12 -153.9747249002 0.000000 0.229E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.094994 GB ] [ VIRT MEM : 11.574684 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1380.135173 s ] [ CPU TIME: 95336.360049 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.195721 GB ] [ VIRT MEM : 10.551723 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1380.258509 s ] [ CPU TIME: 95342.797964 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1589715891503
|
||
|
|
* S^2 of state 1 0.3518423299924488E-11
|
||
|
|
* Energy of state 2 -153.9747249002182
|
||
|
|
* S^2 of state 2 0.2169647652091992E-10
|
||
|
|
* Saved determinants 914511
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.243545 0.5941911
|
||
|
|
# Total weight 1.243545 0.7448355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.028206 GB ] [ VIRT MEM : 10.389301 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1394.512381 s ] [ CPU TIME: 95537.288259 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 907992
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.028206 GB ] [ VIRT MEM : 10.389301 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1394.514692 s ] [ CPU TIME: 95537.454815 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 907992
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 91
|
||
|
|
* PT2 Energy denominator -154.1589715891503
|
||
|
|
* PT2 Energy denominator -153.9747249002182
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.348759 GB ] [ VIRT MEM : 10.707245 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1395.224249 s ] [ CPU TIME: 95583.943311 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 893380
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.348759 GB ] [ VIRT MEM : 10.707245 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1395.226503 s ] [ CPU TIME: 95584.105894 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 893380
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 90
|
||
|
|
* Number of tasks 1219448
|
||
|
|
* Number of fragmented tasks 26867
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.06955896541476
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2401033425 0.157E-02 0.4351632778 0.0164122119 120.5818
|
||
|
|
5 -154.2394362243 0.920E-03 0.4347012375 0.0161527143 134.0757
|
||
|
|
6 -154.2396583389 0.716E-03 0.4367372178 0.0161736887 148.1036
|
||
|
|
7 -154.2395616568 0.608E-03 0.4357612857 0.0161671129 154.4958
|
||
|
|
8 -154.2401799061 0.828E-03 0.4401984305 0.0162506084 163.5503
|
||
|
|
9 -154.2403208060 0.741E-03 0.4418296745 0.0162459409 167.2381
|
||
|
|
10 -154.2402982583 0.661E-03 0.4418155085 0.0162271435 199.8156
|
||
|
|
13 -154.2402739890 0.604E-03 0.4420838352 0.0162118105 203.2654
|
||
|
|
14 -154.2402079139 0.562E-03 0.4416928613 0.0161908079 216.1856
|
||
|
|
15 -154.2405821718 0.647E-03 0.4437822876 0.0162595154 225.7836
|
||
|
|
18 -154.2405692375 0.552E-03 0.4434969902 0.0162616274 231.2088
|
||
|
|
19 -154.2405531087 0.522E-03 0.4439504148 0.0162396616 232.6588
|
||
|
|
20 -154.2406690765 0.461E-03 0.4443573300 0.0162678152 253.6347
|
||
|
|
21 -154.2406468648 0.439E-03 0.4437306481 0.0162795519 260.2359
|
||
|
|
22 -154.2407659113 0.435E-03 0.4440795900 0.0163112903 270.0746
|
||
|
|
24 -154.2406529834 0.406E-03 0.4434508087 0.0162882338 281.8156
|
||
|
|
26 -154.2407237078 0.395E-03 0.4439221540 0.0163046562 284.0807
|
||
|
|
27 -154.2406908476 0.368E-03 0.4436883058 0.0163015826 337.4778
|
||
|
|
32 -154.2408519360 0.323E-03 0.4441856036 0.0163495579 351.7357
|
||
|
|
35 -154.2407014973 0.299E-03 0.4433112729 0.0163127724 353.7339
|
||
|
|
37 -154.2407145105 0.287E-03 0.4436695920 0.0163071189 355.0816
|
||
|
|
38 -154.2406455110 0.287E-03 0.4430710049 0.0163014329 375.7688
|
||
|
|
41 -154.2405934168 0.262E-03 0.4427402262 0.0162947008 381.9828
|
||
|
|
42 -154.2405997127 0.256E-03 0.4427469669 0.0162970803 400.8595
|
||
|
|
43 -154.2405849508 0.250E-03 0.4428179624 0.0162878739 415.2277
|
||
|
|
46 -154.2405583491 0.230E-03 0.4427967176 0.0162796324 416.2636
|
||
|
|
47 -154.2404593347 0.246E-03 0.4422961093 0.0162600842 425.7881
|
||
|
|
49 -154.2404722928 0.244E-03 0.4423815869 0.0162626500 428.9236
|
||
|
|
50 -154.2405153156 0.243E-03 0.4426750336 0.0162694721 435.1582
|
||
|
|
51 -154.2405810249 0.247E-03 0.4427995423 0.0162893107 452.2341
|
||
|
|
53 -154.2405449764 0.242E-03 0.4426076305 0.0162825698 470.1666
|
||
|
|
58 -154.2405441154 0.222E-03 0.4427051782 0.0162798009 478.8686
|
||
|
|
60 -154.2405199287 0.220E-03 0.4426504919 0.0162731537 482.0956
|
||
|
|
63 -154.2405932382 0.214E-03 0.4429022733 0.0162924422 490.8586
|
||
|
|
64 -154.2406061217 0.220E-03 0.4430406265 0.0162928275 499.0006
|
||
|
|
69 -154.2405451754 0.227E-03 0.4428364753 0.0162779854 533.1217
|
||
|
|
73 -154.2405130936 0.216E-03 0.4430221182 0.0162591311 547.0836
|
||
|
|
77 -154.2405595564 0.211E-03 0.4435474834 0.0162602025 558.8416
|
||
|
|
80 -154.2404758462 0.211E-03 0.4429165409 0.0162479725 562.2446
|
||
|
|
81 -154.2405116525 0.211E-03 0.4430702758 0.0162562153 568.4313
|
||
|
|
83 -154.2404790623 0.210E-03 0.4427356269 0.0162556454 601.0369
|
||
|
|
92 -154.2404435526 0.195E-03 0.4424088055 0.0162520555 619.2602
|
||
|
|
96 -154.2404715965 0.191E-03 0.4424461847 0.0162599593 626.2491
|
||
|
|
97 -154.2404589725 0.189E-03 0.4423697622 0.0162583823 633.7456
|
||
|
|
98 -154.2404795264 0.183E-03 0.4423937110 0.0162651086 636.0407
|
||
|
|
103 -154.2405189951 0.180E-03 0.4425758401 0.0162734741 639.0416
|
||
|
|
104 -154.2405429998 0.179E-03 0.4427031906 0.0162779684 658.1959
|
||
|
|
105 -154.2405256416 0.179E-03 0.4426364428 0.0162743057 661.4246
|
||
|
|
107 -154.2405387109 0.176E-03 0.4427372679 0.0162765337 665.3254
|
||
|
|
111 -154.2404971218 0.176E-03 0.4424068940 0.0162732657 683.9096
|
||
|
|
118 -154.2404775739 0.168E-03 0.4422931284 0.0162693839 684.9759
|
||
|
|
120 -154.2404959363 0.166E-03 0.4424608482 0.0162713165 700.6389
|
||
|
|
121 -154.2405111109 0.166E-03 0.4425871289 0.0162732942 704.4827
|
||
|
|
123 -154.2405064189 0.164E-03 0.4426380004 0.0162707284 707.5067
|
||
|
|
124 -154.2405210510 0.163E-03 0.4427596929 0.0162721955 732.0453
|
||
|
|
125 -154.2405298734 0.162E-03 0.4427821825 0.0162748715 738.5016
|
||
|
|
127 -154.2405515841 0.161E-03 0.4428046002 0.0162826765 741.2692
|
||
|
|
134 -154.2405663078 0.155E-03 0.4429119734 0.0162853013 748.5589
|
||
|
|
135 -154.2405837433 0.155E-03 0.4431062112 0.0162867531 755.3136
|
||
|
|
137 -154.2405781503 0.156E-03 0.4430020387 0.0162875179 776.6369
|
||
|
|
141 -154.2406009540 0.154E-03 0.4431516968 0.0162903985 781.3115
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.738033 GB ] [ VIRT MEM : 11.988377 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2181.111214 s ] [ CPU TIME: 151485.778193 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 904267
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.738033 GB ] [ VIRT MEM : 11.988377 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2181.124123 s ] [ CPU TIME: 151486.692961 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 904267
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 91
|
||
|
|
* Number of tasks 1257037
|
||
|
|
* Number of fragmented tasks 34738
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 10.07013556767255
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0775301883 0.569E-03 0.5224098001 0.0223264649 152.4759
|
||
|
|
5 -154.0765092344 0.120E-02 0.5217567868 0.0219529611 161.5859
|
||
|
|
6 -154.0768368200 0.110E-02 0.5210034761 0.0221000304 192.8229
|
||
|
|
9 -154.0767589223 0.869E-03 0.5208821462 0.0220707613 197.5300
|
||
|
|
11 -154.0765697967 0.946E-03 0.5197309705 0.0220329159 207.7170
|
||
|
|
12 -154.0766125629 0.863E-03 0.5198967891 0.0220427970 224.1599
|
||
|
|
13 -154.0768953942 0.843E-03 0.5218124063 0.0220855521 233.0767
|
||
|
|
15 -154.0773187500 0.741E-03 0.5237146531 0.0221862705 246.6639
|
||
|
|
17 -154.0773840076 0.659E-03 0.5236812011 0.0222034253 255.0919
|
||
|
|
20 -154.0772550416 0.591E-03 0.5234008016 0.0221600808 279.9700
|
||
|
|
22 -154.0773581590 0.528E-03 0.5241535935 0.0221676752 316.2229
|
||
|
|
26 -154.0771654961 0.462E-03 0.5230428679 0.0221312151 319.2363
|
||
|
|
27 -154.0771126523 0.439E-03 0.5229654908 0.0221147152 341.9940
|
||
|
|
30 -154.0771559646 0.414E-03 0.5231812812 0.0221260890 346.2299
|
||
|
|
32 -154.0770780253 0.394E-03 0.5230519044 0.0221020079 357.4049
|
||
|
|
33 -154.0769112327 0.381E-03 0.5219056818 0.0220778813 375.1977
|
||
|
|
35 -154.0768261437 0.376E-03 0.5212497873 0.0220727158 378.2272
|
||
|
|
36 -154.0768493252 0.366E-03 0.5214579524 0.0220753918 390.6629
|
||
|
|
37 -154.0768712611 0.367E-03 0.5216021027 0.0220740084 407.1569
|
||
|
|
41 -154.0768486555 0.342E-03 0.5213903803 0.0220733275 421.7282
|
||
|
|
45 -154.0769283626 0.333E-03 0.5219508389 0.0220843761 429.3089
|
||
|
|
46 -154.0768673859 0.331E-03 0.5217216062 0.0220677912 432.9444
|
||
|
|
47 -154.0767342616 0.306E-03 0.5211501795 0.0220363604 461.0963
|
||
|
|
51 -154.0769009058 0.293E-03 0.5225946255 0.0220526211 481.0369
|
||
|
|
52 -154.0769105416 0.289E-03 0.5226083265 0.0220568128 487.7379
|
||
|
|
54 -154.0768904107 0.279E-03 0.5226010583 0.0220511275 506.3210
|
||
|
|
63 -154.0768303498 0.275E-03 0.5226174477 0.0220262664 523.0299
|
||
|
|
68 -154.0769154475 0.260E-03 0.5232458895 0.0220360428 526.1550
|
||
|
|
69 -154.0769666079 0.261E-03 0.5234606700 0.0220480072 561.0970
|
||
|
|
71 -154.0768928086 0.260E-03 0.5229940990 0.0220358867 569.6899
|
||
|
|
80 -154.0770266537 0.253E-03 0.5242373943 0.0220416847 583.1422
|
||
|
|
82 -154.0770247813 0.250E-03 0.5242695608 0.0220414096 591.5549
|
||
|
|
85 -154.0770318216 0.245E-03 0.5241863406 0.0220469738 598.2919
|
||
|
|
86 -154.0770098956 0.243E-03 0.5240852598 0.0220427623 633.2405
|
||
|
|
96 -154.0770485472 0.220E-03 0.5242016015 0.0220538367 640.9129
|
||
|
|
97 -154.0770665848 0.218E-03 0.5242861475 0.0220574793 656.0010
|
||
|
|
103 -154.0771235553 0.211E-03 0.5246696348 0.0220664780 671.5986
|
||
|
|
107 -154.0770876505 0.207E-03 0.5245061297 0.0220581923 675.1471
|
||
|
|
109 -154.0770937188 0.204E-03 0.5245733990 0.0220590906 679.1199
|
||
|
|
110 -154.0771149258 0.203E-03 0.5247086701 0.0220625606 694.3173
|
||
|
|
114 -154.0770358185 0.189E-03 0.5241125940 0.0220529192 719.3110
|
||
|
|
122 -154.0770332171 0.178E-03 0.5241743211 0.0220501036 727.6459
|
||
|
|
123 -154.0770389666 0.177E-03 0.5242426621 0.0220496843 741.6261
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 1293313
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 1.243545 0.5941911
|
||
|
|
# Total weight 1.243545 0.7448355
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.606625 GB ] [ VIRT MEM : 11.657249 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2928.294533 s ] [ CPU TIME: 204503.317546 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 907992
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 7.606625 GB ] [ VIRT MEM : 11.657249 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 2928.296809 s ] [ CPU TIME: 204503.479257 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 907992
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 91
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5340763 1.668422
|
||
|
|
# Total weight 0.5340763 2.091414
|
||
|
|
* Correlation ratio 0.8611208574397017
|
||
|
|
|
||
|
|
Summary at N_det = 914511
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.15897159 -153.97472490
|
||
|
|
# Excit. (au) 0.00000000 0.18424669
|
||
|
|
# Excit. (eV) 0.00000000 5.01360973
|
||
|
|
# PT2 -0.08160285 0.00014974 -0.10233724 0.00017483
|
||
|
|
# rPT2 -0.08029517 0.00014734 -0.10012912 0.00017106
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24057444 0.00014974 -154.07706214 0.00017483
|
||
|
|
# E+rPT2 -154.23926676 0.00014734 -154.07485402 0.00017106
|
||
|
|
# Excit. (au) 0.00000000 0.00021177 0.16351230 0.00023019
|
||
|
|
# Excit. (eV) 0.00000000 0.00576253 4.44939813 0.00626390
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 914511
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 117880
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.518423299924488E-012
|
||
|
|
E = -154.158971589150
|
||
|
|
Variance = 0.442978522204339
|
||
|
|
PT norm = 0.127616466666118
|
||
|
|
PT2 = -8.160285475796213E-002
|
||
|
|
rPT2 = -8.029517061522491E-002
|
||
|
|
E+PT2 = -154.240574443908 +/- 1.497434049370851E-004
|
||
|
|
E+rPT2 = -154.239266759765 +/- 1.473437698177440E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.169647652091992E-011
|
||
|
|
E = -153.974724900218
|
||
|
|
Variance = 0.524398574297991
|
||
|
|
PT norm = 0.148501619398682
|
||
|
|
PT2 = -0.102337240946598
|
||
|
|
rPT2 = -0.100129120392908
|
||
|
|
E+PT2 = -154.077062141165 +/- 1.748318746519522E-004
|
||
|
|
E+rPT2 = -154.074854020611 +/- 1.710595445374384E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.184246688932092 5.01360973237884
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.163512302743456 4.44939812568581
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.164412739154386 4.47390025801391
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.537390502207
|
||
|
|
Vee = 148.620052769566
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.919794363450
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.129180321547
|
||
|
|
Vee = 147.558159179947
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.757724461342
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0882 -154.26871280
|
||
|
|
-0.1572 -154.25740551
|
||
|
|
-0.2608 -154.25955345
|
||
|
|
-0.2729 -154.25701411
|
||
|
|
-0.2805 -154.25629655
|
||
|
|
-0.3343 -154.25528985
|
||
|
|
-0.3769 -154.25437300
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1126 -154.16256831 0.10614449 2.88833994
|
||
|
|
-0.1353 -154.13779050 0.11961501 3.25489138
|
||
|
|
-0.1901 -154.09561179 0.16394166 4.46108143
|
||
|
|
-0.2664 -154.09444766 0.16256645 4.42366012
|
||
|
|
-0.3845 -154.09153055 0.16476599 4.48351277
|
||
|
|
-0.4164 -154.09249311 0.16279674 4.42992666
|
||
|
|
-0.4234 -154.09316599 0.16120701 4.38666779
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 278178
|
||
|
|
* Number of unique alpha determinants 278178
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.938896 GB ] [ VIRT MEM : 11.447762 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3000.646466 s ] [ CPU TIME: 209609.396980 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 2204837
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 3.745967771857977
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1587276553 0.000105 0.139E-02 -153.9742419450 0.000238 0.441E-02
|
||
|
|
2 -154.1638109232 0.000002 0.179E-03 -153.9903108146 0.000006 0.952E-03
|
||
|
|
3 -154.1639942318 0.000000 0.354E-04 -153.9910867317 0.000001 0.204E-03
|
||
|
|
4 -154.1640528961 0.000000 0.875E-05 -153.9916010181 0.000003 0.916E-04
|
||
|
|
5 -154.1640675588 0.000000 0.489E-06 -153.9918086546 0.000001 0.915E-05
|
||
|
|
6 -154.1640686329 0.000000 0.696E-07 -153.9918273026 0.000000 0.141E-05
|
||
|
|
7 -154.1640687686 0.000000 0.406E-08 -153.9918298231 0.000000 0.194E-06
|
||
|
|
8 -154.1640687782 0.000000 0.389E-09 -153.9918301447 0.000000 0.180E-07
|
||
|
|
9 -154.1640687789 0.000000 0.387E-10 -153.9918301799 0.000000 0.207E-08
|
||
|
|
10 -154.1640687790 0.000000 0.556E-11 -153.9918301842 0.000000 0.323E-09
|
||
|
|
11 -154.1640687790 -0.000000 0.646E-12 -153.9918301850 0.000000 0.511E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.955986 GB ] [ VIRT MEM : 13.742435 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3773.615239 s ] [ CPU TIME: 263504.072186 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.787640 GB ] [ VIRT MEM : 11.277580 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3773.881187 s ] [ CPU TIME: 263511.182985 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1640687790444
|
||
|
|
* S^2 of state 1 -0.4188938163431822E-11
|
||
|
|
* Energy of state 2 -153.9918301849677
|
||
|
|
* S^2 of state 2 0.1427097438256110E-10
|
||
|
|
* Saved determinants 2204837
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5340763 1.668422
|
||
|
|
# Total weight 0.5340763 2.240563
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.180965 GB ] [ VIRT MEM : 10.447731 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3810.441481 s ] [ CPU TIME: 263950.179529 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2182677
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.180965 GB ] [ VIRT MEM : 10.447731 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3810.446579 s ] [ CPU TIME: 263950.546152 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2182677
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 219
|
||
|
|
* PT2 Energy denominator -154.1640687790444
|
||
|
|
* PT2 Energy denominator -153.9918301849677
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.975128 GB ] [ VIRT MEM : 11.246326 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3812.261775 s ] [ CPU TIME: 264042.807922 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2143925
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 6.975128 GB ] [ VIRT MEM : 11.246326 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3812.266750 s ] [ CPU TIME: 264043.165923 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2143925
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 215
|
||
|
|
* Number of tasks 2791976
|
||
|
|
* Number of fragmented tasks 28374
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 24.25179218780249
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2464130864 0.852E-03 0.4601843168 0.0159146662 354.0178
|
||
|
|
5 -154.2426528040 0.255E-02 0.4332988916 0.0153974026 386.6008
|
||
|
|
8 -154.2414999408 0.164E-02 0.4259700935 0.0151969899 435.1072
|
||
|
|
9 -154.2408980594 0.157E-02 0.4230592983 0.0150584090 455.7628
|
||
|
|
12 -154.2407129857 0.128E-02 0.4223980189 0.0149953991 521.0348
|
||
|
|
14 -154.2414153774 0.121E-02 0.4267046348 0.0151170656 560.7168
|
||
|
|
15 -154.2413067232 0.113E-02 0.4260403993 0.0150973821 580.3999
|
||
|
|
17 -154.2409356415 0.104E-02 0.4239085362 0.0150289890 629.9695
|
||
|
|
19 -154.2409198638 0.935E-03 0.4242408102 0.0150107611 667.6738
|
||
|
|
20 -154.2411780661 0.924E-03 0.4256427147 0.0150607174 669.3748
|
||
|
|
23 -154.2416321457 0.869E-03 0.4294277201 0.0151109188 707.0759
|
||
|
|
24 -154.2416113237 0.832E-03 0.4294540487 0.0151012628 725.9088
|
||
|
|
25 -154.2415133315 0.804E-03 0.4286401873 0.0150932842 761.3598
|
||
|
|
26 -154.2414761371 0.755E-03 0.4284257173 0.0150786178 765.9800
|
||
|
|
27 -154.2415345062 0.729E-03 0.4283840187 0.0150993983 779.4818
|
||
|
|
28 -154.2414295610 0.710E-03 0.4275997989 0.0150842150 837.0694
|
||
|
|
31 -154.2417134386 0.674E-03 0.4293497897 0.0151386618 846.2549
|
||
|
|
32 -154.2417309950 0.653E-03 0.4292110687 0.0151499796 913.6627
|
||
|
|
34 -154.2417898100 0.605E-03 0.4294792745 0.0151647321 935.9046
|
||
|
|
36 -154.2417483719 0.573E-03 0.4289205787 0.0151676929 963.8313
|
||
|
|
37 -154.2417343427 0.558E-03 0.4288071893 0.0151647418 982.9030
|
||
|
|
38 -154.2418374262 0.553E-03 0.4293543231 0.0151831951 998.2528
|
||
|
|
40 -154.2417501767 0.499E-03 0.4286855351 0.0151750368 1065.3740
|
||
|
|
45 -154.2415401383 0.462E-03 0.4273364246 0.0151388726 1094.9518
|
||
|
|
47 -154.2414722111 0.446E-03 0.4270585804 0.0151241950 1110.6107
|
||
|
|
48 -154.2416174548 0.460E-03 0.4280702302 0.0151444647 1134.6613
|
||
|
|
49 -154.2415712659 0.453E-03 0.4278092025 0.0151365579 1161.7268
|
||
|
|
50 -154.2416760758 0.456E-03 0.4285486480 0.0151525879 1174.4228
|
||
|
|
51 -154.2416957594 0.448E-03 0.4285909360 0.0151593760 1217.1906
|
||
|
|
53 -154.2418350328 0.449E-03 0.4296930320 0.0151756795 1219.2273
|
||
|
|
55 -154.2418119136 0.427E-03 0.4294257692 0.0151770188 1227.4541
|
||
|
|
58 -154.2419094495 0.415E-03 0.4302520535 0.0151860684 1242.7668
|
||
|
|
60 -154.2418897834 0.402E-03 0.4301233028 0.0151830620 1257.7809
|
||
|
|
62 -154.2419473735 0.376E-03 0.4303133586 0.0151985593 1290.5778
|
||
|
|
68 -154.2418413966 0.355E-03 0.4295514651 0.0151828129 1307.5680
|
||
|
|
69 -154.2418352957 0.350E-03 0.4295188809 0.0151812002 1335.7003
|
||
|
|
73 -154.2417650031 0.340E-03 0.4291200792 0.0151664299 1346.4498
|
||
|
|
75 -154.2417848603 0.332E-03 0.4292883624 0.0151679336 1393.9391
|
||
|
|
76 -154.2418271612 0.330E-03 0.4296342861 0.0151724589 1420.1978
|
||
|
|
77 -154.2418422749 0.326E-03 0.4298361593 0.0151725216 1437.0528
|
||
|
|
78 -154.2418774606 0.324E-03 0.4300617674 0.0151777861 1494.6438
|
||
|
|
84 -154.2418715513 0.291E-03 0.4301943315 0.0151720062 1507.6356
|
||
|
|
86 -154.2418636637 0.285E-03 0.4301442599 0.0151710924 1536.5180
|
||
|
|
91 -154.2419018892 0.271E-03 0.4303982471 0.0151770753 1569.1570
|
||
|
|
92 -154.2418901678 0.268E-03 0.4303523036 0.0151737474 1586.7678
|
||
|
|
95 -154.2419096660 0.253E-03 0.4304478743 0.0151779626 1602.3563
|
||
|
|
97 -154.2418903291 0.250E-03 0.4302549117 0.0151766916 1632.1532
|
||
|
|
100 -154.2418220838 0.249E-03 0.4297886362 0.0151656264 1656.4281
|
||
|
|
105 -154.2417841157 0.241E-03 0.4293636853 0.0151661776 1658.2758
|
||
|
|
108 -154.2418334582 0.231E-03 0.4296501200 0.0151739967 1708.5644
|
||
|
|
112 -154.2418383602 0.226E-03 0.4297975134 0.0151719216 1724.7178
|
||
|
|
113 -154.2418344792 0.224E-03 0.4297722218 0.0151713712 1749.1903
|
||
|
|
115 -154.2418965112 0.228E-03 0.4302276736 0.0151801916 1756.7955
|
||
|
|
120 -154.2418383595 0.221E-03 0.4298734500 0.0151696274 1785.8879
|
||
|
|
121 -154.2418600032 0.220E-03 0.4300549531 0.0151719250 1803.1818
|
||
|
|
122 -154.2418806179 0.214E-03 0.4300450269 0.0151800971 1836.9738
|
||
|
|
125 -154.2419000516 0.210E-03 0.4302131905 0.0151816301 1848.4908
|
||
|
|
126 -154.2419138262 0.209E-03 0.4302694223 0.0151850738 1876.2026
|
||
|
|
134 -154.2418875029 0.204E-03 0.4301235471 0.0151798945 1882.0799
|
||
|
|
136 -154.2418706698 0.202E-03 0.4299584164 0.0151788721 1883.4108
|
||
|
|
137 -154.2418613260 0.192E-03 0.4298060146 0.0151811738 1913.1544
|
||
|
|
139 -154.2418611581 0.193E-03 0.4298404106 0.0151802496 1947.4938
|
||
|
|
141 -154.2418699937 0.190E-03 0.4298967863 0.0151817555 1961.4815
|
||
|
|
142 -154.2418940734 0.190E-03 0.4300205546 0.0151861267 2003.4438
|
||
|
|
147 -154.2418629511 0.186E-03 0.4298398028 0.0151808530 2044.1298
|
||
|
|
154 -154.2419040835 0.182E-03 0.4303589578 0.0151801098 2068.8419
|
||
|
|
156 -154.2418775639 0.181E-03 0.4301566341 0.0151767774 2115.7878
|
||
|
|
161 -154.2418693720 0.176E-03 0.4300172471 0.0151782676 2125.7500
|
||
|
|
163 -154.2418744554 0.174E-03 0.4300177824 0.0151801959 2134.6111
|
||
|
|
170 -154.2418876924 0.163E-03 0.4302367853 0.0151774406 2212.7432
|
||
|
|
175 -154.2418719655 0.160E-03 0.4300554679 0.0151777119 2244.9089
|
||
|
|
181 -154.2418506045 0.158E-03 0.4298785458 0.0151750363 2247.6990
|
||
|
|
186 -154.2418337279 0.155E-03 0.4296771388 0.0151742654 2250.3298
|
||
|
|
187 -154.2418441479 0.155E-03 0.4297598566 0.0151757050 2259.5048
|
||
|
|
188 -154.2418479000 0.154E-03 0.4297746172 0.0151763236 2296.7802
|
||
|
|
189 -154.2418432757 0.153E-03 0.4297728078 0.0151744944 2315.3006
|
||
|
|
196 -154.2417968259 0.150E-03 0.4295077817 0.0151655605 2321.4420
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.090580 GB ] [ VIRT MEM : 14.224300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6143.604560 s ] [ CPU TIME: 429736.535367 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2166879
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.090580 GB ] [ VIRT MEM : 14.224300 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 6143.609572 s ] [ CPU TIME: 429736.895935 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2166879
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 217
|
||
|
|
* Number of tasks 2974294
|
||
|
|
* Number of fragmented tasks 45416
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 24.25300372514874
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0812951348 0.201E-02 0.4772859708 0.0183942285 300.7356
|
||
|
|
4 -154.0820469793 0.151E-02 0.4826757422 0.0185133109 365.4920
|
||
|
|
5 -154.0817837653 0.110E-02 0.4785206017 0.0185480126 373.3229
|
||
|
|
6 -154.0818483777 0.843E-03 0.4801430869 0.0185184559 424.5441
|
||
|
|
7 -154.0825158224 0.992E-03 0.4853221826 0.0186176005 479.1948
|
||
|
|
8 -154.0827009461 0.919E-03 0.4866902161 0.0186378267 508.6188
|
||
|
|
9 -154.0828881069 0.830E-03 0.4885891940 0.0186375040 546.4888
|
||
|
|
12 -154.0825636630 0.669E-03 0.4867335342 0.0185702607 581.8440
|
||
|
|
13 -154.0825560559 0.614E-03 0.4863747398 0.0185761750 605.7729
|
||
|
|
14 -154.0826397551 0.574E-03 0.4870253550 0.0185857852 621.1128
|
||
|
|
15 -154.0825487484 0.542E-03 0.4864441940 0.0185686395 631.3428
|
||
|
|
16 -154.0827804299 0.543E-03 0.4882884616 0.0185919989 673.5749
|
||
|
|
18 -154.0827756572 0.509E-03 0.4880974305 0.0185965935 703.4993
|
||
|
|
19 -154.0830623955 0.540E-03 0.4895203224 0.0186668378 716.7768
|
||
|
|
20 -154.0828135001 0.571E-03 0.4877141465 0.0186339861 727.7948
|
||
|
|
21 -154.0829244527 0.554E-03 0.4878744433 0.0186680605 748.3808
|
||
|
|
22 -154.0828520059 0.533E-03 0.4875528395 0.0186535150 776.4738
|
||
|
|
23 -154.0831010726 0.568E-03 0.4894854127 0.0186872384 809.1875
|
||
|
|
26 -154.0829213219 0.546E-03 0.4875861136 0.0186838272 811.6948
|
||
|
|
27 -154.0828306603 0.533E-03 0.4868927649 0.0186738743 849.9279
|
||
|
|
28 -154.0829955009 0.540E-03 0.4877089409 0.0187098754 889.7108
|
||
|
|
29 -154.0828765167 0.534E-03 0.4866414666 0.0186988296 933.5920
|
||
|
|
31 -154.0827854715 0.506E-03 0.4857325876 0.0186928389 937.1330
|
||
|
|
32 -154.0830152284 0.502E-03 0.4866389765 0.0187495785 982.1688
|
||
|
|
33 -154.0832170815 0.527E-03 0.4876884132 0.0187918589 1045.6989
|
||
|
|
34 -154.0832493477 0.512E-03 0.4878790926 0.0187991477 1086.1366
|
||
|
|
35 -154.0833228489 0.503E-03 0.4883844999 0.0188085437 1102.8503
|
||
|
|
37 -154.0830651396 0.490E-03 0.4867623655 0.0187658433 1109.1432
|
||
|
|
39 -154.0830676465 0.478E-03 0.4865332720 0.0187709056 1127.8808
|
||
|
|
40 -154.0829344238 0.484E-03 0.4856219289 0.0187491620 1132.3838
|
||
|
|
41 -154.0829155505 0.473E-03 0.4854627627 0.0187464153 1140.7735
|
||
|
|
42 -154.0829437529 0.468E-03 0.4855559626 0.0187536004 1147.4749
|
||
|
|
43 -154.0830135496 0.462E-03 0.4861902302 0.0187583679 1208.8389
|
||
|
|
45 -154.0830135398 0.451E-03 0.4864937119 0.0187500351 1217.0185
|
||
|
|
47 -154.0829652789 0.440E-03 0.4860750716 0.0187435721 1262.9528
|
||
|
|
48 -154.0829888717 0.431E-03 0.4861700105 0.0187493641 1264.1494
|
||
|
|
49 -154.0829036345 0.420E-03 0.4854650736 0.0187395406 1275.8091
|
||
|
|
50 -154.0829126519 0.412E-03 0.4854525638 0.0187449836 1293.1304
|
||
|
|
51 -154.0829054913 0.404E-03 0.4853330001 0.0187457321 1297.5450
|
||
|
|
54 -154.0830972231 0.398E-03 0.4865674543 0.0187735287 1308.4659
|
||
|
|
55 -154.0830554865 0.393E-03 0.4863614885 0.0187656439 1338.3559
|
||
|
|
57 -154.0830860421 0.373E-03 0.4865870310 0.0187675578 1347.9163
|
||
|
|
58 -154.0830285291 0.371E-03 0.4861392415 0.0187606497 1396.2597
|
||
|
|
62 -154.0830851471 0.349E-03 0.4861147307 0.0187826236 1430.7258
|
||
|
|
65 -154.0829953659 0.335E-03 0.4858283535 0.0187583935 1448.3028
|
||
|
|
67 -154.0829244538 0.331E-03 0.4852341848 0.0187497401 1493.7719
|
||
|
|
74 -154.0828613639 0.311E-03 0.4847190520 0.0187416454 1536.6529
|
||
|
|
75 -154.0829183164 0.312E-03 0.4850474479 0.0187532147 1580.8278
|
||
|
|
78 -154.0828346228 0.271E-03 0.4845227543 0.0187376916 1652.1329
|
||
|
|
80 -154.0828506841 0.269E-03 0.4847913137 0.0187360014 1683.1285
|
||
|
|
89 -154.0828737835 0.248E-03 0.4848192192 0.0187435290 1707.0042
|
||
|
|
90 -154.0828787876 0.246E-03 0.4847977648 0.0187462462 1709.8359
|
||
|
|
91 -154.0828683528 0.243E-03 0.4846992786 0.0187452961 1723.3669
|
||
|
|
93 -154.0829160875 0.243E-03 0.4849249151 0.0187571442 1769.8727
|
||
|
|
96 -154.0829473244 0.237E-03 0.4849774752 0.0187672010 1771.9028
|
||
|
|
100 -154.0830109880 0.232E-03 0.4854255010 0.0187762876 1799.6508
|
||
|
|
101 -154.0830076723 0.228E-03 0.4854411988 0.0187728421 1832.5839
|
||
|
|
103 -154.0829925097 0.224E-03 0.4852517290 0.0187728899 1844.4314
|
||
|
|
104 -154.0830035611 0.222E-03 0.4853143887 0.0187750965 1877.9089
|
||
|
|
111 -154.0829869339 0.213E-03 0.4852202183 0.0187723880 1892.0212
|
||
|
|
113 -154.0829873386 0.209E-03 0.4852168550 0.0187720805 1913.7195
|
||
|
|
114 -154.0829928792 0.207E-03 0.4852968506 0.0187711833 1920.2863
|
||
|
|
115 -154.0829709511 0.207E-03 0.4851546886 0.0187676749 1990.5338
|
||
|
|
122 -154.0828982400 0.193E-03 0.4847656005 0.0187512467 2025.0657
|
||
|
|
128 -154.0828706339 0.185E-03 0.4845155117 0.0187491516 2077.5932
|
||
|
|
134 -154.0828861162 0.188E-03 0.4846233406 0.0187511921 2084.4824
|
||
|
|
135 -154.0829239301 0.190E-03 0.4848279234 0.0187590224 2109.1648
|
||
|
|
136 -154.0829360016 0.189E-03 0.4848924335 0.0187613959 2114.9653
|
||
|
|
137 -154.0829373356 0.188E-03 0.4848843204 0.0187622063 2158.0648
|
||
|
|
138 -154.0829690752 0.189E-03 0.4850857175 0.0187679775 2192.8600
|
||
|
|
141 -154.0829764549 0.187E-03 0.4850746469 0.0187702674 2219.0318
|
||
|
|
146 -154.0829619943 0.182E-03 0.4849792998 0.0187678969 2222.4564
|
||
|
|
149 -154.0829765400 0.183E-03 0.4850439886 0.0187709994 2231.3928
|
||
|
|
151 -154.0830544093 0.183E-03 0.4854701881 0.0187855747 2265.4571
|
||
|
|
152 -154.0830609960 0.182E-03 0.4855346426 0.0187859102 2361.5398
|
||
|
|
153 -154.0830471369 0.181E-03 0.4854563826 0.0187830428 2372.6156
|
||
|
|
165 -154.0830248590 0.177E-03 0.4854034523 0.0187768780 2411.7038
|
||
|
|
167 -154.0830376686 0.175E-03 0.4854810129 0.0187791737 2424.1009
|
||
|
|
170 -154.0830754962 0.171E-03 0.4858086348 0.0187833180 2427.0164
|
||
|
|
174 -154.0830804570 0.168E-03 0.4857941353 0.0187857519 2447.9821
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 3118110
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.5340763 1.668422
|
||
|
|
# Total weight 0.5340763 2.240563
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.064075 GB ] [ VIRT MEM : 13.887703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8603.655982 s ] [ CPU TIME: 604422.760674 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 2182677
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.064075 GB ] [ VIRT MEM : 13.887703 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8603.661136 s ] [ CPU TIME: 604423.132382 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 2182677
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 219
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2897108 3.075703
|
||
|
|
# Total weight 0.2897108 4.130435
|
||
|
|
* Correlation ratio 0.8678582015943719
|
||
|
|
|
||
|
|
Summary at N_det = 2204837
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.16406878 -153.99183018
|
||
|
|
# Excit. (au) 0.00000000 0.17223859
|
||
|
|
# Excit. (eV) 0.00000000 4.68685270
|
||
|
|
# PT2 -0.07774458 0.00014640 -0.09125027 0.00016758
|
||
|
|
# rPT2 -0.07658287 0.00014421 -0.08956768 0.00016449
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24181336 0.00014640 -154.08308046 0.00016758
|
||
|
|
# E+rPT2 -154.24065165 0.00014421 -154.08139786 0.00016449
|
||
|
|
# Excit. (au) 0.00000000 0.00020704 0.15873291 0.00022252
|
||
|
|
# Excit. (eV) 0.00000000 0.00563387 4.31934406 0.00605505
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 2204837
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 200794
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -4.188938163431822E-012
|
||
|
|
E = -154.164068779044
|
||
|
|
Variance = 0.429570854050392
|
||
|
|
PT norm = 0.123163970065951
|
||
|
|
PT2 = -7.774458386189906E-002
|
||
|
|
rPT2 = -7.658287046029744E-002
|
||
|
|
E+PT2 = -154.241813362906 +/- 1.463998545961928E-004
|
||
|
|
E+rPT2 = -154.240651649505 +/- 1.442122466030876E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 1.427097438256110E-011
|
||
|
|
E = -153.991830184968
|
||
|
|
Variance = 0.485794135338495
|
||
|
|
PT norm = 0.137061124857233
|
||
|
|
PT2 = -9.125027198965874E-002
|
||
|
|
rPT2 = -8.956767584868441E-002
|
||
|
|
E+PT2 = -154.083080456957 +/- 1.675758367677338E-004
|
||
|
|
E+rPT2 = -154.081397860816 +/- 1.644858464573719E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.172238594076703 4.68685270036240
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.158732905948943 4.31934406380412
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.159253788688318 4.33351801062887
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.544380312331
|
||
|
|
Vee = 148.612028602317
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.929711150929
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.416662354024
|
||
|
|
Vee = 147.759983768202
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.826276620814
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0803 -154.26922122
|
||
|
|
-0.0882 -154.26886024
|
||
|
|
-0.1572 -154.25823058
|
||
|
|
-0.2608 -154.25980798
|
||
|
|
-0.2729 -154.25757427
|
||
|
|
-0.2805 -154.25693767
|
||
|
|
-0.3343 -154.25607563
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.1001 -154.13689373 0.13232749 3.60081586
|
||
|
|
-0.1126 -154.15017716 0.11868309 3.22953254
|
||
|
|
-0.1353 -154.13977832 0.11845226 3.22325133
|
||
|
|
-0.1901 -154.10445896 0.15534902 4.22726387
|
||
|
|
-0.2664 -154.10001839 0.15755588 4.28731555
|
||
|
|
-0.3845 -154.09582288 0.16111479 4.38415847
|
||
|
|
-0.4164 -154.09620155 0.15987408 4.35039701
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 594101
|
||
|
|
* Number of unique alpha determinants 594101
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.379234 GB ] [ VIRT MEM : 13.185905 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 8901.845114 s ] [ CPU TIME: 625072.837485 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5315253
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 8.804297454655170
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1638000578 0.000110 0.823E-03 -153.9912122890 0.000284 0.249E-02
|
||
|
|
2 -154.1669798822 0.000002 0.987E-04 -154.0006191061 0.000005 0.306E-03
|
||
|
|
3 -154.1670814232 0.000000 0.176E-04 -154.0008936062 0.000001 0.533E-04
|
||
|
|
4 -154.1671121996 0.000000 0.410E-05 -154.0010120972 0.000001 0.231E-04
|
||
|
|
5 -154.1671191772 0.000000 0.282E-06 -154.0010625623 0.000000 0.338E-05
|
||
|
|
6 -154.1671198355 0.000000 0.403E-07 -154.0010694788 0.000000 0.848E-06
|
||
|
|
7 -154.1671199372 0.000000 0.458E-08 -154.0010709443 0.000000 0.923E-07
|
||
|
|
8 -154.1671199475 0.000000 0.566E-09 -154.0010711498 0.000000 0.124E-07
|
||
|
|
9 -154.1671199486 0.000000 0.661E-10 -154.0010711754 0.000000 0.199E-08
|
||
|
|
10 -154.1671199488 0.000000 0.786E-11 -154.0010711794 0.000000 0.283E-09
|
||
|
|
11 -154.1671199488 0.000000 0.819E-12 -154.0010711800 0.000000 0.379E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.941216 GB ] [ VIRT MEM : 19.463230 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12121.291527 s ] [ CPU TIME: 848028.560214 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.555397 GB ] [ VIRT MEM : 13.363117 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12121.931001 s ] [ CPU TIME: 848035.861603 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1671199488002
|
||
|
|
* S^2 of state 1 0.3957910622271168E-11
|
||
|
|
* Energy of state 2 -154.0010711800472
|
||
|
|
* S^2 of state 2 0.2731163748261638E-10
|
||
|
|
* Saved determinants 5315253
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2897108 3.075703
|
||
|
|
# Total weight 0.2897108 4.263135
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.461342 GB ] [ VIRT MEM : 12.910439 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12222.326309 s ] [ CPU TIME: 848949.598561 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5241965
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 8.461342 GB ] [ VIRT MEM : 12.910439 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12222.338054 s ] [ CPU TIME: 848950.442675 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5241965
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1671199488002
|
||
|
|
* PT2 Energy denominator -154.0010711800472
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.326630 GB ] [ VIRT MEM : 14.779125 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12227.048993 s ] [ CPU TIME: 849151.915680 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5122483
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 10.326630 GB ] [ VIRT MEM : 14.779125 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 12227.059814 s ] [ CPU TIME: 849151.926420 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5122483
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6171865
|
||
|
|
* Number of fragmented tasks 29464
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.73432617414743
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2414178812 0.108E-02 0.4083989938 0.0145328966 581.6117
|
||
|
|
4 -154.2422584075 0.118E-02 0.4127751305 0.0147113210 687.2667
|
||
|
|
5 -154.2420834093 0.911E-03 0.4136731752 0.0146187345 777.5434
|
||
|
|
6 -154.2423827447 0.798E-03 0.4165499720 0.0146271065 837.3728
|
||
|
|
7 -154.2419836055 0.788E-03 0.4147836310 0.0145280293 968.2057
|
||
|
|
8 -154.2422071940 0.645E-03 0.4159672984 0.0145815927 1015.8287
|
||
|
|
9 -154.2425330271 0.659E-03 0.4190567028 0.0146042112 1057.9937
|
||
|
|
10 -154.2424974020 0.571E-03 0.4195068632 0.0145761051 1092.1627
|
||
|
|
11 -154.2422664022 0.567E-03 0.4191109599 0.0144982430 1115.6537
|
||
|
|
12 -154.2424708143 0.557E-03 0.4196890364 0.0145580240 1176.6345
|
||
|
|
13 -154.2423203396 0.534E-03 0.4188217739 0.0145323355 1229.4769
|
||
|
|
14 -154.2420860957 0.529E-03 0.4172109385 0.0145038701 1322.2488
|
||
|
|
15 -154.2419235790 0.519E-03 0.4163987042 0.0144654666 1434.4927
|
||
|
|
17 -154.2424260144 0.578E-03 0.4189596617 0.0145702367 1462.4083
|
||
|
|
18 -154.2424655436 0.546E-03 0.4190617052 0.0145788281 1510.5667
|
||
|
|
19 -154.2423322757 0.533E-03 0.4181541855 0.0145573391 1590.2238
|
||
|
|
20 -154.2423096198 0.474E-03 0.4184427635 0.0145350392 1623.5697
|
||
|
|
21 -154.2421961858 0.465E-03 0.4178276516 0.0145134878 1626.8074
|
||
|
|
22 -154.2422632261 0.448E-03 0.4180869587 0.0145312584 1697.6610
|
||
|
|
23 -154.2423230427 0.433E-03 0.4184133890 0.0145487177 1700.7477
|
||
|
|
24 -154.2422755134 0.417E-03 0.4184089357 0.0145296953 1830.1868
|
||
|
|
25 -154.2421936125 0.408E-03 0.4180811420 0.0145108497 1837.1002
|
||
|
|
26 -154.2422132173 0.404E-03 0.4180795388 0.0145168723 1845.0827
|
||
|
|
27 -154.2422500072 0.391E-03 0.4181888097 0.0145252720 1900.5089
|
||
|
|
28 -154.2422165628 0.378E-03 0.4179489890 0.0145189960 1976.7563
|
||
|
|
29 -154.2422679311 0.368E-03 0.4181512794 0.0145304176 2043.7897
|
||
|
|
30 -154.2422796762 0.356E-03 0.4185279096 0.0145206842 2097.7348
|
||
|
|
31 -154.2422159578 0.350E-03 0.4182522797 0.0145067445 2106.2579
|
||
|
|
32 -154.2423195203 0.354E-03 0.4188913234 0.0145247218 2206.6987
|
||
|
|
34 -154.2422686620 0.362E-03 0.4188106122 0.0145080567 2247.6232
|
||
|
|
35 -154.2423252940 0.356E-03 0.4190360213 0.0145215023 2320.5877
|
||
|
|
36 -154.2422654857 0.351E-03 0.4183960120 0.0145202733 2333.0056
|
||
|
|
37 -154.2423102661 0.345E-03 0.4185762783 0.0145321176 2350.5479
|
||
|
|
38 -154.2422606715 0.339E-03 0.4180409737 0.0145319217 2390.1492
|
||
|
|
39 -154.2422886416 0.331E-03 0.4182307901 0.0145353751 2396.3127
|
||
|
|
40 -154.2424090869 0.345E-03 0.4190694600 0.0145531483 2464.4047
|
||
|
|
41 -154.2424205879 0.337E-03 0.4192625314 0.0145510561 2478.9381
|
||
|
|
42 -154.2424570791 0.331E-03 0.4195367386 0.0145550352 2577.4349
|
||
|
|
43 -154.2425262498 0.330E-03 0.4201489751 0.0145622632 2660.7631
|
||
|
|
47 -154.2426655492 0.302E-03 0.4210362749 0.0145848302 2706.4318
|
||
|
|
48 -154.2425979562 0.303E-03 0.4207406122 0.0145685074 2780.4327
|
||
|
|
50 -154.2426290418 0.292E-03 0.4209673090 0.0145740388 2840.1573
|
||
|
|
51 -154.2426835334 0.292E-03 0.4213355571 0.0145831373 2919.7517
|
||
|
|
54 -154.2427471240 0.273E-03 0.4216732048 0.0145940507 2978.3347
|
||
|
|
55 -154.2427473792 0.268E-03 0.4216892947 0.0145944662 3010.1077
|
||
|
|
59 -154.2427021040 0.252E-03 0.4217395531 0.0145767655 3040.2728
|
||
|
|
60 -154.2427351777 0.250E-03 0.4219691156 0.0145815885 3074.5816
|
||
|
|
63 -154.2427326854 0.244E-03 0.4222977777 0.0145718655 3109.7662
|
||
|
|
64 -154.2427694933 0.243E-03 0.4225900414 0.0145767204 3158.0660
|
||
|
|
68 -154.2428202039 0.235E-03 0.4227787525 0.0145894617 3229.4092
|
||
|
|
69 -154.2428306781 0.232E-03 0.4229320228 0.0145877875 3247.9837
|
||
|
|
70 -154.2428539380 0.230E-03 0.4231100307 0.0145907006 3249.4118
|
||
|
|
71 -154.2428520872 0.226E-03 0.4232085972 0.0145871925 3295.8687
|
||
|
|
73 -154.2428329976 0.221E-03 0.4232503013 0.0145794202 3298.4407
|
||
|
|
74 -154.2428778229 0.222E-03 0.4234454858 0.0145893284 3426.0197
|
||
|
|
75 -154.2429743351 0.208E-03 0.4239464633 0.0146084188 3431.3089
|
||
|
|
77 -154.2429712310 0.208E-03 0.4239328328 0.0146081557 3457.3237
|
||
|
|
78 -154.2429647382 0.206E-03 0.4239568392 0.0146054632 3469.7997
|
||
|
|
79 -154.2429453171 0.204E-03 0.4237682436 0.0146051036 3501.9612
|
||
|
|
80 -154.2429545097 0.202E-03 0.4237356100 0.0146099339 3585.2757
|
||
|
|
84 -154.2428670652 0.205E-03 0.4232569125 0.0145933893 3597.3365
|
||
|
|
85 -154.2428359463 0.205E-03 0.4229876604 0.0145897996 3628.6917
|
||
|
|
86 -154.2428311019 0.202E-03 0.4228847296 0.0145915697 3661.5047
|
||
|
|
87 -154.2426863272 0.200E-03 0.4220529053 0.0145658732 3691.7177
|
||
|
|
89 -154.2427208643 0.198E-03 0.4222708439 0.0145714649 3718.5648
|
||
|
|
91 -154.2426824783 0.195E-03 0.4220081921 0.0145646084 3759.2566
|
||
|
|
92 -154.2426689887 0.194E-03 0.4218907665 0.0145634515 3817.9960
|
||
|
|
95 -154.2426387108 0.195E-03 0.4216223668 0.0145603632 3843.8587
|
||
|
|
97 -154.2426269432 0.192E-03 0.4214386706 0.0145619493 3929.4856
|
||
|
|
103 -154.2426455592 0.183E-03 0.4215261670 0.0145644838 4003.9948
|
||
|
|
104 -154.2426524621 0.181E-03 0.4216006988 0.0145643959 4031.1827
|
||
|
|
105 -154.2426467725 0.179E-03 0.4214930029 0.0145662363 4056.7768
|
||
|
|
106 -154.2426322446 0.178E-03 0.4213571172 0.0145651381 4082.1257
|
||
|
|
108 -154.2426227663 0.177E-03 0.4213930711 0.0145604626 4110.1312
|
||
|
|
111 -154.2425788148 0.174E-03 0.4209479333 0.0145576936 4150.4411
|
||
|
|
113 -154.2426186571 0.176E-03 0.4211816247 0.0145645713 4196.4368
|
||
|
|
114 -154.2426208626 0.175E-03 0.4211240888 0.0145672041 4200.7041
|
||
|
|
115 -154.2426223769 0.173E-03 0.4212155652 0.0145649917 4243.0157
|
||
|
|
118 -154.2426457779 0.172E-03 0.4214632826 0.0145664354 4254.1727
|
||
|
|
120 -154.2426518778 0.173E-03 0.4214731593 0.0145677487 4345.7259
|
||
|
|
122 -154.2426311320 0.172E-03 0.4212684961 0.0145665045 4360.3408
|
||
|
|
124 -154.2426284429 0.171E-03 0.4212396523 0.0145661388 4374.6027
|
||
|
|
125 -154.2426374049 0.170E-03 0.4212675365 0.0145687476 4421.3081
|
||
|
|
126 -154.2426259649 0.169E-03 0.4211520678 0.0145675946 4460.8337
|
||
|
|
127 -154.2426267209 0.168E-03 0.4211459944 0.0145679421 4485.6177
|
||
|
|
129 -154.2426455845 0.166E-03 0.4212245979 0.0145730152 4502.9739
|
||
|
|
131 -154.2426377311 0.164E-03 0.4211569580 0.0145716244 4534.0728
|
||
|
|
134 -154.2425898892 0.163E-03 0.4210070324 0.0145589673 4564.0271
|
||
|
|
135 -154.2425895591 0.162E-03 0.4209668202 0.0145598544 4597.7067
|
||
|
|
137 -154.2425890937 0.159E-03 0.4209755314 0.0145594120 4642.2067
|
||
|
|
141 -154.2426449364 0.158E-03 0.4213660900 0.0145673767 4667.0378
|
||
|
|
142 -154.2426863350 0.162E-03 0.4215958115 0.0145755577 4690.9848
|
||
|
|
143 -154.2427173057 0.162E-03 0.4217815612 0.0145805351 4753.4957
|
||
|
|
144 -154.2427104001 0.161E-03 0.4218021089 0.0145780438 4787.8348
|
||
|
|
147 -154.2427206418 0.160E-03 0.4218717835 0.0145800381 4808.9981
|
||
|
|
152 -154.2427498636 0.160E-03 0.4220065580 0.0145858518 4867.9610
|
||
|
|
153 -154.2427481764 0.159E-03 0.4220045679 0.0145849164 4889.5208
|
||
|
|
154 -154.2427680792 0.159E-03 0.4221348532 0.0145882189 4922.4127
|
||
|
|
155 -154.2427667396 0.158E-03 0.4221065399 0.0145884274 4963.8747
|
||
|
|
156 -154.2427625472 0.157E-03 0.4220371664 0.0145886762 5039.3758
|
||
|
|
158 -154.2427114857 0.149E-03 0.4216753899 0.0145822114 5043.4464
|
||
|
|
159 -154.2427080570 0.148E-03 0.4216552322 0.0145816362 5061.6479
|
||
|
|
163 -154.2427206539 0.148E-03 0.4217572364 0.0145832807 5083.0394
|
||
|
|
164 -154.2427334078 0.148E-03 0.4218289510 0.0145854754 5107.6621
|
||
|
|
168 -154.2427413864 0.145E-03 0.4218614358 0.0145875205 5116.3866
|
||
|
|
169 -154.2427536427 0.145E-03 0.4219467093 0.0145893092 5128.7459
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.592918 GB ] [ VIRT MEM : 15.822021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17378.370350 s ] [ CPU TIME: 1215689.133423 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5207478
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.592918 GB ] [ VIRT MEM : 15.822021 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 17378.381992 s ] [ CPU TIME: 1215689.144983 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5207478
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 6587219
|
||
|
|
* Number of fragmented tasks 52542
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 28.73852786816657
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0853487079 0.184E-02 0.4591926041 0.0168794695 706.6695
|
||
|
|
4 -154.0853070863 0.130E-02 0.4601407472 0.0168232883 848.1540
|
||
|
|
5 -154.0853140097 0.866E-03 0.4604699658 0.0168184173 941.5628
|
||
|
|
6 -154.0852268955 0.703E-03 0.4585178632 0.0168604728 1117.3946
|
||
|
|
7 -154.0856262568 0.721E-03 0.4617034046 0.0168980232 1132.3131
|
||
|
|
8 -154.0860876980 0.829E-03 0.4640523410 0.0169864380 1253.4421
|
||
|
|
9 -154.0858801934 0.761E-03 0.4631390649 0.0169420613 1370.0117
|
||
|
|
10 -154.0854563542 0.806E-03 0.4611887667 0.0168523493 1383.6081
|
||
|
|
11 -154.0854545866 0.754E-03 0.4625188383 0.0168090499 1405.6241
|
||
|
|
12 -154.0858213685 0.783E-03 0.4648236439 0.0168815190 1465.2451
|
||
|
|
13 -154.0857525809 0.722E-03 0.4645871490 0.0168630239 1531.1732
|
||
|
|
14 -154.0857205949 0.668E-03 0.4644025290 0.0168575725 1698.3192
|
||
|
|
15 -154.0857968771 0.600E-03 0.4640337769 0.0168968534 1770.4174
|
||
|
|
17 -154.0857851979 0.529E-03 0.4636264966 0.0169058406 1824.7736
|
||
|
|
18 -154.0857327019 0.502E-03 0.4630801234 0.0169043966 1898.9167
|
||
|
|
19 -154.0858741635 0.495E-03 0.4638353199 0.0169304549 1948.5371
|
||
|
|
20 -154.0858239909 0.500E-03 0.4637785465 0.0169140071 2082.3078
|
||
|
|
22 -154.0854686953 0.517E-03 0.4618061262 0.0168450011 2231.0307
|
||
|
|
25 -154.0855888243 0.483E-03 0.4625818215 0.0168620089 2272.9190
|
||
|
|
26 -154.0856864631 0.474E-03 0.4633435077 0.0168775287 2301.8572
|
||
|
|
27 -154.0859280437 0.517E-03 0.4641383962 0.0169382314 2381.4552
|
||
|
|
28 -154.0859634334 0.499E-03 0.4640646528 0.0169536340 2483.5411
|
||
|
|
29 -154.0861013962 0.501E-03 0.4647516037 0.0169828962 2561.1175
|
||
|
|
30 -154.0861068711 0.453E-03 0.4645609817 0.0169932386 2628.0350
|
||
|
|
31 -154.0859386471 0.470E-03 0.4635990406 0.0169641752 2665.8333
|
||
|
|
32 -154.0859903620 0.458E-03 0.4638573225 0.0169728570 2722.5799
|
||
|
|
33 -154.0860470463 0.447E-03 0.4642401897 0.0169798504 2790.6658
|
||
|
|
34 -154.0859842293 0.457E-03 0.4637528661 0.0169753168 2902.4001
|
||
|
|
35 -154.0859806479 0.443E-03 0.4634870576 0.0169816886 2936.3741
|
||
|
|
37 -154.0859954993 0.424E-03 0.4635401123 0.0169874573 2967.6751
|
||
|
|
38 -154.0859142644 0.421E-03 0.4632233001 0.0169690218 3005.3392
|
||
|
|
39 -154.0860391921 0.429E-03 0.4639118194 0.0169926700 3034.1682
|
||
|
|
40 -154.0861003048 0.423E-03 0.4642007761 0.0170052016 3101.0412
|
||
|
|
41 -154.0863083540 0.462E-03 0.4655451887 0.0170383572 3170.7035
|
||
|
|
42 -154.0863204698 0.435E-03 0.4657145101 0.0170376927 3224.6213
|
||
|
|
43 -154.0863362080 0.425E-03 0.4658952587 0.0170384385 3304.8668
|
||
|
|
44 -154.0863686711 0.416E-03 0.4658681377 0.0170498869 3332.7486
|
||
|
|
45 -154.0863471488 0.408E-03 0.4656630487 0.0170472789 3392.9829
|
||
|
|
47 -154.0863912951 0.384E-03 0.4659741760 0.0170546167 3410.3612
|
||
|
|
48 -154.0864012523 0.376E-03 0.4659602897 0.0170588716 3511.8671
|
||
|
|
50 -154.0864834149 0.366E-03 0.4663666911 0.0170765958 3590.1762
|
||
|
|
51 -154.0865505781 0.365E-03 0.4667807346 0.0170869856 3591.6075
|
||
|
|
53 -154.0865990028 0.353E-03 0.4673142378 0.0170863051 3647.1253
|
||
|
|
54 -154.0866201278 0.347E-03 0.4673944761 0.0170926298 3708.6856
|
||
|
|
55 -154.0865795732 0.343E-03 0.4672098327 0.0170838541 3767.4651
|
||
|
|
58 -154.0866306020 0.321E-03 0.4675427436 0.0170916562 3778.0430
|
||
|
|
60 -154.0867269105 0.333E-03 0.4680183396 0.0171118319 3881.1339
|
||
|
|
61 -154.0867195066 0.328E-03 0.4680410607 0.0171072236 3941.9280
|
||
|
|
64 -154.0867305595 0.326E-03 0.4680613273 0.0171123157 3984.3290
|
||
|
|
65 -154.0867656060 0.317E-03 0.4682618023 0.0171199552 4021.4085
|
||
|
|
69 -154.0869158843 0.308E-03 0.4692767008 0.0171423828 4067.5193
|
||
|
|
70 -154.0868900800 0.305E-03 0.4690998115 0.0171389321 4114.4321
|
||
|
|
72 -154.0867571568 0.311E-03 0.4683770176 0.0171134075 4130.0041
|
||
|
|
74 -154.0867368559 0.305E-03 0.4681988358 0.0171106514 4197.6717
|
||
|
|
76 -154.0867246486 0.301E-03 0.4682925338 0.0171036619 4242.7914
|
||
|
|
77 -154.0866961398 0.298E-03 0.4681427066 0.0170971696 4317.9752
|
||
|
|
78 -154.0867109916 0.295E-03 0.4681863928 0.0171006398 4405.9095
|
||
|
|
81 -154.0866574233 0.286E-03 0.4680718490 0.0170859105 4444.6211
|
||
|
|
82 -154.0865939093 0.290E-03 0.4676914560 0.0170740453 4486.3801
|
||
|
|
83 -154.0865796628 0.287E-03 0.4675735405 0.0170728755 4516.5674
|
||
|
|
84 -154.0865841411 0.283E-03 0.4675262419 0.0170759013 4540.1427
|
||
|
|
86 -154.0865902698 0.277E-03 0.4675191169 0.0170777851 4639.0831
|
||
|
|
87 -154.0866518177 0.280E-03 0.4678641832 0.0170897315 4657.7150
|
||
|
|
90 -154.0866435391 0.276E-03 0.4677118719 0.0170924299 4687.7731
|
||
|
|
91 -154.0866344314 0.273E-03 0.4676679889 0.0170902800 4760.8059
|
||
|
|
93 -154.0865952296 0.270E-03 0.4676120644 0.0170771335 4809.8121
|
||
|
|
95 -154.0865678321 0.266E-03 0.4674836617 0.0170705634 4826.0733
|
||
|
|
96 -154.0865738478 0.263E-03 0.4675227061 0.0170711079 4838.4171
|
||
|
|
97 -154.0865502592 0.262E-03 0.4674721392 0.0170643546 4901.8441
|
||
|
|
98 -154.0865249493 0.260E-03 0.4673587970 0.0170583510 4919.5731
|
||
|
|
100 -154.0865297703 0.258E-03 0.4673213990 0.0170642540 4929.6436
|
||
|
|
101 -154.0864902051 0.259E-03 0.4671328073 0.0170555762 4955.2671
|
||
|
|
103 -154.0865249561 0.259E-03 0.4671488719 0.0170681089 5024.4381
|
||
|
|
104 -154.0865242815 0.256E-03 0.4671438230 0.0170679563 5059.8621
|
||
|
|
105 -154.0865387028 0.254E-03 0.4671768151 0.0170715187 5108.2158
|
||
|
|
107 -154.0865815315 0.254E-03 0.4674494432 0.0170781570 5133.0897
|
||
|
|
108 -154.0865684645 0.252E-03 0.4673046530 0.0170774468 5164.5022
|
||
|
|
110 -154.0865439998 0.249E-03 0.4671089929 0.0170736240 5175.1466
|
||
|
|
111 -154.0865308652 0.247E-03 0.4670418965 0.0170712676 5213.0434
|
||
|
|
112 -154.0865033666 0.247E-03 0.4668757822 0.0170658977 5272.6631
|
||
|
|
113 -154.0865048487 0.244E-03 0.4668386482 0.0170672310 5286.7461
|
||
|
|
114 -154.0864905634 0.243E-03 0.4668120860 0.0170636239 5377.4870
|
||
|
|
119 -154.0865489362 0.234E-03 0.4670944987 0.0170741408 5415.7311
|
||
|
|
120 -154.0865060655 0.236E-03 0.4668501618 0.0170664037 5458.3681
|
||
|
|
122 -154.0865020328 0.232E-03 0.4668767965 0.0170641952 5469.2375
|
||
|
|
123 -154.0865216988 0.231E-03 0.4670844819 0.0170651378 5560.7851
|
||
|
|
125 -154.0865503623 0.229E-03 0.4673260688 0.0170695353 5640.3034
|
||
|
|
128 -154.0865295538 0.227E-03 0.4672099725 0.0170657742 5709.1322
|
||
|
|
131 -154.0865069181 0.227E-03 0.4669337796 0.0170679444 5783.5536
|
||
|
|
133 -154.0865185326 0.224E-03 0.4670443427 0.0170691055 5788.1501
|
||
|
|
134 -154.0865197135 0.222E-03 0.4670047167 0.0170702456 5813.4835
|
||
|
|
135 -154.0865172869 0.220E-03 0.4669699235 0.0170705662 5823.8846
|
||
|
|
136 -154.0865188764 0.219E-03 0.4670177229 0.0170694716 5832.4181
|
||
|
|
137 -154.0865074063 0.217E-03 0.4669600232 0.0170672589 5899.8931
|
||
|
|
138 -154.0865075926 0.216E-03 0.4670037405 0.0170661077 5929.5571
|
||
|
|
139 -154.0864864541 0.215E-03 0.4668968198 0.0170620911 5941.1081
|
||
|
|
141 -154.0864852839 0.212E-03 0.4668743577 0.0170620603 5992.9360
|
||
|
|
143 -154.0864678598 0.211E-03 0.4667327039 0.0170592470 6033.3566
|
||
|
|
144 -154.0864525020 0.210E-03 0.4667134328 0.0170542837 6051.9855
|
||
|
|
145 -154.0864767231 0.210E-03 0.4668194535 0.0170596716 6116.8950
|
||
|
|
147 -154.0865106418 0.209E-03 0.4669543782 0.0170685676 6166.9621
|
||
|
|
148 -154.0865069385 0.207E-03 0.4669047762 0.0170683740 6220.7260
|
||
|
|
152 -154.0864704193 0.205E-03 0.4666609503 0.0170627928 6240.6042
|
||
|
|
153 -154.0864546865 0.205E-03 0.4665381644 0.0170607078 6289.9581
|
||
|
|
154 -154.0864312109 0.205E-03 0.4663632189 0.0170575668 6300.8122
|
||
|
|
155 -154.0864290996 0.203E-03 0.4663483068 0.0170569668 6337.0182
|
||
|
|
156 -154.0864286094 0.202E-03 0.4662865129 0.0170587207 6386.6861
|
||
|
|
158 -154.0864469339 0.200E-03 0.4664590652 0.0170601366 6409.7752
|
||
|
|
159 -154.0864407014 0.199E-03 0.4663903047 0.0170602391 6450.8871
|
||
|
|
160 -154.0864383353 0.198E-03 0.4664090228 0.0170590382 6454.2251
|
||
|
|
161 -154.0864329674 0.196E-03 0.4663554808 0.0170585105 6463.4441
|
||
|
|
162 -154.0864372630 0.193E-03 0.4664081930 0.0170587996 6473.9711
|
||
|
|
163 -154.0864647057 0.194E-03 0.4666081330 0.0170628067 6532.7184
|
||
|
|
166 -154.0864437960 0.191E-03 0.4664680117 0.0170594862 6573.0290
|
||
|
|
168 -154.0864192843 0.190E-03 0.4663129965 0.0170555957 6595.9519
|
||
|
|
169 -154.0864077920 0.189E-03 0.4662035739 0.0170544778 6659.7709
|
||
|
|
170 -154.0864191532 0.188E-03 0.4662974673 0.0170554233 6708.7211
|
||
|
|
172 -154.0864237250 0.186E-03 0.4663433222 0.0170557644 6722.9491
|
||
|
|
174 -154.0864290784 0.185E-03 0.4663846998 0.0170568377 6772.3501
|
||
|
|
175 -154.0864213435 0.184E-03 0.4663001129 0.0170568374 6798.4121
|
||
|
|
176 -154.0864164531 0.183E-03 0.4662789476 0.0170557149 6809.5684
|
||
|
|
177 -154.0864194975 0.182E-03 0.4663032910 0.0170559839 6814.8746
|
||
|
|
180 -154.0864010141 0.174E-03 0.4661389604 0.0170545025 6880.8872
|
||
|
|
181 -154.0863959948 0.173E-03 0.4660820619 0.0170542459 6938.8852
|
||
|
|
185 -154.0864105476 0.169E-03 0.4661656551 0.0170560897 6941.3720
|
||
|
|
186 -154.0863897846 0.170E-03 0.4660094317 0.0170537262 6972.4003
|
||
|
|
188 -154.0863881105 0.168E-03 0.4660882939 0.0170511015 6975.2695
|
||
|
|
189 -154.0863786800 0.167E-03 0.4660607076 0.0170486479 6991.6723
|
||
|
|
190 -154.0863697393 0.167E-03 0.4660183970 0.0170466984 7015.9566
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
n_d = 7516902
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.2897108 3.075703
|
||
|
|
# Total weight 0.2897108 4.263135
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.389267 GB ] [ VIRT MEM : 16.040005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24421.767921 s ] [ CPU TIME: 1717065.627665 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 5241965
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 12.389267 GB ] [ VIRT MEM : 16.040005 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 24421.779053 s ] [ CPU TIME: 1717065.638723 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 5241965
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3724241 2.594696
|
||
|
|
# Total weight 0.3724241 3.596426
|
||
|
|
* Correlation ratio 0.8715973167470698
|
||
|
|
|
||
|
|
Summary at N_det = 5315253
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.16711995 -154.00107118
|
||
|
|
# Excit. (au) 0.00000000 0.16604877
|
||
|
|
# Excit. (eV) 0.00000000 4.51841891
|
||
|
|
# PT2 -0.07563369 0.00014476 -0.08529856 0.00016680
|
||
|
|
# rPT2 -0.07454612 0.00014268 -0.08386887 0.00016400
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24275364 0.00014476 -154.08636974 0.00016680
|
||
|
|
# E+rPT2 -154.24166607 0.00014268 -154.08494005 0.00016400
|
||
|
|
# Excit. (au) 0.00000000 0.00020472 0.15638390 0.00022085
|
||
|
|
# Excit. (eV) 0.00000000 0.00557078 4.25542442 0.00600973
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 5315253
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 341855
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.957910622271168E-012
|
||
|
|
E = -154.167119948800
|
||
|
|
Variance = 0.421946709312655
|
||
|
|
PT norm = 0.120786212889085
|
||
|
|
PT2 = -7.563369389641683E-002
|
||
|
|
rPT2 = -7.454611753622567E-002
|
||
|
|
E+PT2 = -154.242753642697 +/- 1.447605247032500E-004
|
||
|
|
E+rPT2 = -154.241666066336 +/- 1.426789375633737E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.731163748261638E-011
|
||
|
|
E = -154.001071180047
|
||
|
|
Variance = 0.466018396962813
|
||
|
|
PT norm = 0.130563005301757
|
||
|
|
PT2 = -8.529855928770119E-002
|
||
|
|
rPT2 = -8.386887192672417E-002
|
||
|
|
E+PT2 = -154.086369739335 +/- 1.667951326719948E-004
|
||
|
|
E+rPT2 = -154.084940051974 +/- 1.639994829559272E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.166048768753001 4.51841890833873
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156383903361716 4.25542442269164
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.156726014362505 4.26473374082945
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.549720115036
|
||
|
|
Vee = 148.606578319309
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.937450066886
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.542784261453
|
||
|
|
Vee = 147.838284594553
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.864856706813
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0766 -154.27879420
|
||
|
|
-0.0803 -154.27230549
|
||
|
|
-0.0882 -154.26999714
|
||
|
|
-0.1572 -154.25893556
|
||
|
|
-0.2608 -154.26012834
|
||
|
|
-0.2729 -154.25806017
|
||
|
|
-0.2805 -154.25746645
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0896 -154.13707021 0.14172399 3.85650759
|
||
|
|
-0.1001 -154.13695253 0.13535297 3.68314325
|
||
|
|
-0.1126 -154.14645947 0.12353766 3.36163239
|
||
|
|
-0.1353 -154.14005548 0.11888008 3.23489291
|
||
|
|
-0.1901 -154.10966983 0.15045851 4.09418628
|
||
|
|
-0.2664 -154.10384334 0.15421683 4.19645523
|
||
|
|
-0.3845 -154.09903121 0.15843523 4.31124398
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
* Number of unique beta determinants 1219869
|
||
|
|
* Number of unique alpha determinants 1219869
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.142895 GB ] [ VIRT MEM : 18.912621 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 25963.135946 s ] [ CPU TIME: 1823296.195493 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 12810966
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 20.59375291317701
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -154.1665886288 0.000306 0.991E-03 -154.0000578390 0.000602 0.233E-02
|
||
|
|
2 -154.1701320696 0.000010 0.899E-04 -154.0086883774 0.000030 0.243E-03
|
||
|
|
3 -154.1702405001 0.000001 0.179E-04 -154.0089528907 0.000004 0.389E-04
|
||
|
|
4 -154.1702694318 0.000000 0.422E-05 -154.0090352008 0.000001 0.152E-04
|
||
|
|
5 -154.1702767844 0.000000 0.291E-06 -154.0090657477 0.000001 0.340E-05
|
||
|
|
6 -154.1702774353 0.000000 0.400E-07 -154.0090718080 0.000000 0.842E-06
|
||
|
|
7 -154.1702775275 0.000000 0.449E-08 -154.0090733395 0.000000 0.106E-06
|
||
|
|
8 -154.1702775389 0.000000 0.710E-09 -154.0090736003 0.000000 0.145E-07
|
||
|
|
9 -154.1702775404 0.000000 0.921E-10 -154.0090736328 0.000000 0.299E-08
|
||
|
|
10 -154.1702775406 0.000000 0.151E-10 -154.0090736383 0.000000 0.570E-09
|
||
|
|
11 -154.1702775406 -0.000000 0.220E-11 -154.0090736394 0.000000 0.997E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.064598 GB ] [ VIRT MEM : 33.555695 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42672.915427 s ] [ CPU TIME: 2970654.147884 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.083572 GB ] [ VIRT MEM : 18.855972 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42674.352678 s ] [ CPU TIME: 2970660.898920 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -154.1702775406144
|
||
|
|
* S^2 of state 1 -0.2725994925733755E-11
|
||
|
|
* Energy of state 2 -154.0090736393729
|
||
|
|
* S^2 of state 2 0.2605755803737633E-09
|
||
|
|
* Saved determinants 12810966
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3724241 2.594696
|
||
|
|
# Total weight 0.3724241 3.665239
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.996346 GB ] [ VIRT MEM : 16.706253 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42885.720904 s ] [ CPU TIME: 2972900.670470 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12608892
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 11.996346 GB ] [ VIRT MEM : 16.706253 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42885.749361 s ] [ CPU TIME: 2972902.714955 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12608892
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* PT2 Energy denominator -154.1702775406144
|
||
|
|
* PT2 Energy denominator -154.0090736393729
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.694752 GB ] [ VIRT MEM : 18.416542 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42896.297946 s ] [ CPU TIME: 2973411.705960 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12281344
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 13.694752 GB ] [ VIRT MEM : 18.416542 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 42896.324358 s ] [ CPU TIME: 2973411.732251 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12281344
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 13348304
|
||
|
|
* Number of fragmented tasks 30400
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.96811608552933
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.2441508891 0.138E-02 0.4184024421 0.0139603621 1007.6622
|
||
|
|
4 -154.2432339660 0.143E-02 0.4149592196 0.0137481051 1182.5007
|
||
|
|
5 -154.2430596690 0.110E-02 0.4130351193 0.0137531133 1364.3061
|
||
|
|
6 -154.2436151064 0.106E-02 0.4142654414 0.0139381652 1477.7774
|
||
|
|
7 -154.2435253082 0.891E-03 0.4123504339 0.0139799740 1535.3288
|
||
|
|
8 -154.2434523613 0.691E-03 0.4128929919 0.0139354748 1754.0167
|
||
|
|
9 -154.2430312599 0.746E-03 0.4104766282 0.0138452898 1899.8338
|
||
|
|
11 -154.2429257734 0.723E-03 0.4098229294 0.0138226477 2026.1016
|
||
|
|
12 -154.2431862033 0.711E-03 0.4105873988 0.0138906058 2123.1587
|
||
|
|
13 -154.2432763453 0.659E-03 0.4116712824 0.0138978478 2240.1716
|
||
|
|
14 -154.2432434948 0.610E-03 0.4115725949 0.0138908591 2383.6828
|
||
|
|
15 -154.2433808725 0.548E-03 0.4121818437 0.0139258511 2389.3952
|
||
|
|
16 -154.2432460209 0.530E-03 0.4113273612 0.0138967532 2559.7687
|
||
|
|
18 -154.2429317920 0.518E-03 0.4095189788 0.0138386023 2615.4397
|
||
|
|
19 -154.2429499850 0.490E-03 0.4097756645 0.0138374603 2844.8265
|
||
|
|
20 -154.2428413729 0.477E-03 0.4091018400 0.0138164539 2911.2827
|
||
|
|
22 -154.2430020416 0.441E-03 0.4104784502 0.0138416259 2997.8759
|
||
|
|
23 -154.2430020367 0.422E-03 0.4104300594 0.0138428469 3045.8178
|
||
|
|
24 -154.2430118031 0.404E-03 0.4103183626 0.0138521476 3173.6507
|
||
|
|
25 -154.2431322772 0.406E-03 0.4112879691 0.0138655880 3178.0047
|
||
|
|
26 -154.2432779685 0.416E-03 0.4123498830 0.0138897313 3193.9560
|
||
|
|
27 -154.2433662033 0.412E-03 0.4125157223 0.0139133582 3413.6662
|
||
|
|
28 -154.2435296259 0.430E-03 0.4134660884 0.0139435511 3473.4237
|
||
|
|
29 -154.2437373986 0.465E-03 0.4149961924 0.0139735162 3568.3837
|
||
|
|
30 -154.2436852807 0.452E-03 0.4145287249 0.0139689214 3727.9586
|
||
|
|
31 -154.2436545360 0.438E-03 0.4142412841 0.0139695782 3822.2146
|
||
|
|
32 -154.2436339720 0.424E-03 0.4142963418 0.0139611809 3946.6465
|
||
|
|
33 -154.2435852255 0.414E-03 0.4138518017 0.0139571580 3963.3447
|
||
|
|
34 -154.2435945491 0.432E-03 0.4137515433 0.0139628662 4144.5528
|
||
|
|
36 -154.2436776012 0.417E-03 0.4139510076 0.0139855716 4242.9907
|
||
|
|
38 -154.2438386538 0.413E-03 0.4149472371 0.0140150423 4287.2676
|
||
|
|
39 -154.2439140713 0.409E-03 0.4152971003 0.0140289047 4360.5296
|
||
|
|
40 -154.2439481095 0.386E-03 0.4154417567 0.0140377340 4365.4217
|
||
|
|
41 -154.2440181258 0.383E-03 0.4157114874 0.0140535485 4494.9577
|
||
|
|
42 -154.2439715239 0.377E-03 0.4155152285 0.0140408224 4605.4866
|
||
|
|
43 -154.2439072099 0.374E-03 0.4151764773 0.0140276446 4771.3837
|
||
|
|
45 -154.2439614371 0.362E-03 0.4155315261 0.0140382157 4782.4027
|
||
|
|
46 -154.2439547658 0.352E-03 0.4153231463 0.0140419169 4875.2231
|
||
|
|
47 -154.2439246391 0.346E-03 0.4151905548 0.0140350341 4925.6958
|
||
|
|
48 -154.2439148659 0.338E-03 0.4151193717 0.0140326335 4940.6159
|
||
|
|
49 -154.2438496876 0.338E-03 0.4146730081 0.0140226021 5012.9008
|
||
|
|
50 -154.2438220831 0.332E-03 0.4145966234 0.0140161969 5068.2816
|
||
|
|
51 -154.2438107208 0.326E-03 0.4144680834 0.0140158187 5104.1337
|
||
|
|
52 -154.2438038139 0.319E-03 0.4144341989 0.0140141704 5230.4567
|
||
|
|
54 -154.2438168860 0.315E-03 0.4144400643 0.0140189091 5280.6847
|
||
|
|
56 -154.2438559926 0.306E-03 0.4148266969 0.0140211327 5332.8374
|
||
|
|
58 -154.2438806769 0.296E-03 0.4149975230 0.0140257696 5413.1464
|
||
|
|
59 -154.2438877305 0.291E-03 0.4150131558 0.0140280641 5461.6519
|
||
|
|
60 -154.2439885080 0.303E-03 0.4156517755 0.0140455213 5533.8008
|
||
|
|
62 -154.2440013302 0.294E-03 0.4156313339 0.0140500542 5544.9138
|
||
|
|
63 -154.2439399750 0.283E-03 0.4153606852 0.0140350373 5592.6273
|
||
|
|
64 -154.2438948671 0.282E-03 0.4151211813 0.0140260803 5640.2936
|
||
|
|
67 -154.2438894878 0.271E-03 0.4151188937 0.0140267496 5723.4953
|
||
|
|
68 -154.2439110687 0.268E-03 0.4152088363 0.0140314413 5770.4571
|
||
|
|
69 -154.2438891527 0.265E-03 0.4150149760 0.0140284208 5820.9592
|
||
|
|
71 -154.2439894836 0.267E-03 0.4157340868 0.0140425346 5953.6667
|
||
|
|
74 -154.2439581790 0.253E-03 0.4154716170 0.0140386771 6066.3467
|
||
|
|
76 -154.2439790318 0.247E-03 0.4156797839 0.0140395945 6294.7695
|
||
|
|
80 -154.2439543103 0.238E-03 0.4154994238 0.0140358147 6408.1297
|
||
|
|
83 -154.2439770736 0.233E-03 0.4158083973 0.0140334858 6415.4147
|
||
|
|
84 -154.2439530571 0.220E-03 0.4155181350 0.0140330563 6538.5193
|
||
|
|
86 -154.2438864812 0.220E-03 0.4150488784 0.0140228288 6556.4038
|
||
|
|
87 -154.2439004240 0.218E-03 0.4151958629 0.0140237621 6626.2168
|
||
|
|
89 -154.2438996711 0.217E-03 0.4152119518 0.0140219161 6688.3797
|
||
|
|
90 -154.2438754537 0.216E-03 0.4150400335 0.0140183055 6705.1263
|
||
|
|
91 -154.2438935785 0.214E-03 0.4152398000 0.0140195602 6974.7197
|
||
|
|
98 -154.2439023305 0.221E-03 0.4152784610 0.0140220388 6998.1653
|
||
|
|
100 -154.2439089077 0.216E-03 0.4153709722 0.0140215706 7104.8087
|
||
|
|
103 -154.2439166987 0.210E-03 0.4153776563 0.0140236920 7181.2695
|
||
|
|
104 -154.2439206030 0.208E-03 0.4154535387 0.0140227203 7222.0257
|
||
|
|
105 -154.2439346522 0.207E-03 0.4154645355 0.0140274629 7294.9077
|
||
|
|
107 -154.2439597453 0.204E-03 0.4156210628 0.0140323132 7341.7243
|
||
|
|
109 -154.2439199667 0.204E-03 0.4153295564 0.0140273195 7371.8467
|
||
|
|
110 -154.2439755204 0.204E-03 0.4157724982 0.0140354723 7381.8530
|
||
|
|
111 -154.2439532931 0.204E-03 0.4156224528 0.0140319294 7442.5957
|
||
|
|
113 -154.2439283774 0.201E-03 0.4153777668 0.0140296326 7524.3274
|
||
|
|
114 -154.2439191920 0.200E-03 0.4152947239 0.0140290500 7584.3697
|
||
|
|
115 -154.2439305767 0.198E-03 0.4153754880 0.0140306098 7617.2637
|
||
|
|
118 -154.2439674625 0.196E-03 0.4155995745 0.0140374621 7620.3369
|
||
|
|
119 -154.2439953936 0.196E-03 0.4158305260 0.0140409057 7652.6007
|
||
|
|
120 -154.2439785337 0.195E-03 0.4156690315 0.0140398120 7751.9607
|
||
|
|
122 -154.2439808954 0.195E-03 0.4156288730 0.0140419426 7776.4967
|
||
|
|
123 -154.2439882811 0.194E-03 0.4156417512 0.0140439765 7811.0358
|
||
|
|
124 -154.2439648790 0.194E-03 0.4155408353 0.0140386368 7924.2125
|
||
|
|
126 -154.2439366043 0.192E-03 0.4152731850 0.0140364857 8035.9417
|
||
|
|
127 -154.2439250446 0.189E-03 0.4150021186 0.0140408543 8042.9717
|
||
|
|
128 -154.2439078119 0.188E-03 0.4149403581 0.0140364098 8071.9221
|
||
|
|
131 -154.2438729921 0.186E-03 0.4146330593 0.0140333465 8131.4507
|
||
|
|
132 -154.2438838368 0.185E-03 0.4146598535 0.0140365209 8165.6497
|
||
|
|
133 -154.2438792455 0.184E-03 0.4146491047 0.0140351636 8169.2887
|
||
|
|
135 -154.2438659655 0.182E-03 0.4145559534 0.0140328888 8178.9913
|
||
|
|
136 -154.2438845228 0.181E-03 0.4146541081 0.0140363794 8220.9337
|
||
|
|
137 -154.2439019229 0.181E-03 0.4146983367 0.0140410140 8332.5553
|
||
|
|
138 -154.2438858171 0.180E-03 0.4145817560 0.0140386649 8348.4671
|
||
|
|
139 -154.2439004472 0.179E-03 0.4146375023 0.0140418343 8402.6117
|
||
|
|
140 -154.2439531800 0.180E-03 0.4149928294 0.0140501436 8411.0137
|
||
|
|
142 -154.2439225179 0.179E-03 0.4147307521 0.0140467638 8436.2257
|
||
|
|
143 -154.2438908440 0.181E-03 0.4145204498 0.0140421801 8544.0895
|
||
|
|
144 -154.2439125453 0.181E-03 0.4147177379 0.0140440039 8553.0683
|
||
|
|
146 -154.2439286178 0.179E-03 0.4147569991 0.0140487631 8556.8199
|
||
|
|
147 -154.2439355491 0.178E-03 0.4148249983 0.0140491962 8613.2257
|
||
|
|
148 -154.2439173089 0.177E-03 0.4146791610 0.0140468167 8675.3667
|
||
|
|
149 -154.2438955885 0.178E-03 0.4144929333 0.0140446036 8735.1427
|
||
|
|
151 -154.2438753570 0.176E-03 0.4143592581 0.0140419473 8737.6077
|
||
|
|
152 -154.2438640399 0.175E-03 0.4142663471 0.0140404860 8834.5964
|
||
|
|
154 -154.2438476900 0.173E-03 0.4142428023 0.0140356974 8939.9606
|
||
|
|
155 -154.2438372079 0.172E-03 0.4141310702 0.0140350165 8979.7443
|
||
|
|
156 -154.2438603161 0.173E-03 0.4142414398 0.0140400920 9060.2256
|
||
|
|
158 -154.2438769179 0.168E-03 0.4143732002 0.0140422399 9083.6417
|
||
|
|
160 -154.2438497601 0.167E-03 0.4142411504 0.0140366166 9180.9639
|
||
|
|
163 -154.2438988452 0.169E-03 0.4145334944 0.0140455140 9183.2884
|
||
|
|
164 -154.2439284994 0.171E-03 0.4147395654 0.0140500802 9199.6997
|
||
|
|
165 -154.2439221580 0.170E-03 0.4147544009 0.0140473453 9241.4027
|
||
|
|
167 -154.2439335416 0.168E-03 0.4147942990 0.0140500303 9296.6547
|
||
|
|
169 -154.2439459424 0.167E-03 0.4148772516 0.0140519495 9326.6848
|
||
|
|
170 -154.2439463267 0.166E-03 0.4149090417 0.0140511266 9397.7527
|
||
|
|
171 -154.2439338151 0.162E-03 0.4146693264 0.0140546196 9437.4053
|
||
|
|
172 -154.2439390395 0.161E-03 0.4147165154 0.0140549033 9498.0763
|
||
|
|
173 -154.2439577243 0.161E-03 0.4148377619 0.0140582597 9542.6537
|
||
|
|
174 -154.2439647433 0.161E-03 0.4148972089 0.0140594259 9550.9508
|
||
|
|
175 -154.2439682004 0.160E-03 0.4149397420 0.0140592584 9660.3726
|
||
|
|
177 -154.2439836333 0.160E-03 0.4150148514 0.0140623200 9742.0238
|
||
|
|
181 -154.2439505080 0.157E-03 0.4148121908 0.0140565877 9769.3739
|
||
|
|
184 -154.2439222751 0.156E-03 0.4146256546 0.0140527998 9780.8307
|
||
|
|
186 -154.2438842824 0.150E-03 0.4143353758 0.0140480348 9802.4207
|
||
|
|
189 -154.2438866005 0.149E-03 0.4143396759 0.0140487902 9896.4650
|
||
|
|
190 -154.2438754354 0.148E-03 0.4142515216 0.0140473230 9962.0027
|
||
|
|
194 -154.2438705574 0.146E-03 0.4142287119 0.0140467262 10072.0462
|
||
|
|
195 -154.2438897292 0.147E-03 0.4143639640 0.0140496334 10113.9638
|
||
|
|
202 -154.2438660041 0.139E-03 0.4142140389 0.0140460523 10119.1918
|
||
|
|
203 -154.2438849424 0.139E-03 0.4143026853 0.0140500690 10235.2307
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.889305 GB ] [ VIRT MEM : 19.588097 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 53172.486526 s ] [ CPU TIME: 3704164.163596 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12537420
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.889305 GB ] [ VIRT MEM : 19.588097 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 53172.514203 s ] [ CPU TIME: 3704164.191149 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12537420
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
* Number of tasks 14003346
|
||
|
|
* Number of fragmented tasks 57472
|
||
|
|
* Number of threads for PT2 72
|
||
|
|
* Memory (Gb) 27.98077510073781
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
3 -154.0854806942 0.226E-02 0.4233732318 0.0150074115 1448.3987
|
||
|
|
4 -154.0867010411 0.209E-02 0.4336385884 0.0151497268 1577.4897
|
||
|
|
5 -154.0872025439 0.166E-02 0.4344434929 0.0153129839 1816.6869
|
||
|
|
6 -154.0873564069 0.135E-02 0.4350098170 0.0153467340 2094.9529
|
||
|
|
7 -154.0872588254 0.113E-02 0.4338760121 0.0153398395 2295.6899
|
||
|
|
8 -154.0876788105 0.103E-02 0.4369933429 0.0153995861 2525.3929
|
||
|
|
9 -154.0874626765 0.939E-03 0.4350185043 0.0153745950 2688.9784
|
||
|
|
10 -154.0872637727 0.861E-03 0.4335497853 0.0153451165 2779.1897
|
||
|
|
11 -154.0874179308 0.793E-03 0.4336274279 0.0153980985 2875.7914
|
||
|
|
12 -154.0877024879 0.779E-03 0.4349620534 0.0154576206 2995.3078
|
||
|
|
13 -154.0878426119 0.719E-03 0.4352031978 0.0155078037 3139.0228
|
||
|
|
14 -154.0879308849 0.671E-03 0.4359739762 0.0155169746 3393.7551
|
||
|
|
15 -154.0879157482 0.624E-03 0.4362213413 0.0154989671 3494.2803
|
||
|
|
17 -154.0878865711 0.624E-03 0.4365635304 0.0154788570 3567.0128
|
||
|
|
18 -154.0878334069 0.547E-03 0.4362965131 0.0154726612 3774.9227
|
||
|
|
19 -154.0877598306 0.523E-03 0.4358711870 0.0154600745 4014.4888
|
||
|
|
20 -154.0879272561 0.524E-03 0.4369338304 0.0154869209 4108.9429
|
||
|
|
21 -154.0881983660 0.569E-03 0.4382750288 0.0155455905 4112.8259
|
||
|
|
22 -154.0881995828 0.542E-03 0.4382973614 0.0155424707 4269.9928
|
||
|
|
23 -154.0883305181 0.534E-03 0.4396328161 0.0155498577 4350.2369
|
||
|
|
24 -154.0883150557 0.528E-03 0.4394008213 0.0155504343 4443.7136
|
||
|
|
25 -154.0882666193 0.508E-03 0.4388100893 0.0155510716 4570.3758
|
||
|
|
26 -154.0882433173 0.489E-03 0.4389724038 0.0155399214 4709.9828
|
||
|
|
27 -154.0882050769 0.472E-03 0.4388054217 0.0155292528 4774.5078
|
||
|
|
28 -154.0883369361 0.473E-03 0.4397701255 0.0155534258 4981.5828
|
||
|
|
29 -154.0883517664 0.457E-03 0.4400520139 0.0155507418 5112.2225
|
||
|
|
30 -154.0883825148 0.443E-03 0.4401052127 0.0155600985 5347.5488
|
||
|
|
31 -154.0882806970 0.440E-03 0.4392914753 0.0155486722 5361.2246
|
||
|
|
32 -154.0883302951 0.429E-03 0.4394399020 0.0155594892 5481.7097
|
||
|
|
33 -154.0884239104 0.426E-03 0.4398665845 0.0155817967 5594.8628
|
||
|
|
34 -154.0883369400 0.428E-03 0.4395502936 0.0155621410 5831.2368
|
||
|
|
35 -154.0884322804 0.426E-03 0.4399672390 0.0155821453 5893.6243
|
||
|
|
36 -154.0884388719 0.414E-03 0.4400793234 0.0155803496 5968.4389
|
||
|
|
37 -154.0884342250 0.403E-03 0.4399916563 0.0155797951 6041.7172
|
||
|
|
39 -154.0885552452 0.386E-03 0.4409259690 0.0155934463 6150.7408
|
||
|
|
40 -154.0885226839 0.377E-03 0.4407404101 0.0155874280 6230.5009
|
||
|
|
41 -154.0885425253 0.369E-03 0.4411118212 0.0155821094 6335.1193
|
||
|
|
42 -154.0885380004 0.360E-03 0.4412004186 0.0155788974 6505.0797
|
||
|
|
43 -154.0886014399 0.357E-03 0.4417018190 0.0155856801 6622.1545
|
||
|
|
44 -154.0886438679 0.351E-03 0.4416816399 0.0156016908 6649.3574
|
||
|
|
45 -154.0886779249 0.345E-03 0.4418130110 0.0156087798 6802.5509
|
||
|
|
47 -154.0885572646 0.352E-03 0.4410519028 0.0155867895 6928.9288
|
||
|
|
48 -154.0885904826 0.346E-03 0.4412802354 0.0155920806 6952.8018
|
||
|
|
49 -154.0885960765 0.339E-03 0.4412954611 0.0155935712 7085.3658
|
||
|
|
50 -154.0886085475 0.333E-03 0.4414691811 0.0155925857 7186.0657
|
||
|
|
51 -154.0886036792 0.326E-03 0.4414548061 0.0155902158 7246.6178
|
||
|
|
52 -154.0885580662 0.323E-03 0.4412384929 0.0155784911 7330.3289
|
||
|
|
53 -154.0886241148 0.318E-03 0.4417951097 0.0155821909 7404.4024
|
||
|
|
54 -154.0885811648 0.315E-03 0.4414662356 0.0155750215 7516.0669
|
||
|
|
55 -154.0885500295 0.310E-03 0.4412479704 0.0155688456 7584.5208
|
||
|
|
58 -154.0884636874 0.299E-03 0.4406919754 0.0155549331 7712.4548
|
||
|
|
60 -154.0885080101 0.292E-03 0.4411913600 0.0155558719 7806.4870
|
||
|
|
61 -154.0884945532 0.277E-03 0.4412933834 0.0155476903 7810.6888
|
||
|
|
62 -154.0885765476 0.285E-03 0.4417262026 0.0155648986 7844.1978
|
||
|
|
63 -154.0885470040 0.282E-03 0.4414627843 0.0155616231 8035.6245
|
||
|
|
64 -154.0886124101 0.285E-03 0.4419287345 0.0155706966 8039.1348
|
||
|
|
65 -154.0885839034 0.282E-03 0.4417822258 0.0155657378 8053.9959
|
||
|
|
67 -154.0885082444 0.280E-03 0.4413919632 0.0155508804 8119.1858
|
||
|
|
68 -154.0885590920 0.281E-03 0.4418022779 0.0155564027 8203.9164
|
||
|
|
69 -154.0885027339 0.283E-03 0.4414345375 0.0155468270 8306.2858
|
||
|
|
71 -154.0885021656 0.272E-03 0.4415853147 0.0155414112 8452.5434
|
||
|
|
73 -154.0885559968 0.268E-03 0.4419599605 0.0155500816 8513.0099
|
||
|
|
74 -154.0885330263 0.265E-03 0.4418334653 0.0155459587 8691.8478
|
||
|
|
77 -154.0884721771 0.259E-03 0.4415821152 0.0155310059 8756.8571
|
||
|
|
78 -154.0885051159 0.258E-03 0.4418152068 0.0155356965 8913.3285
|
||
|
|
80 -154.0885075562 0.253E-03 0.4418741858 0.0155335105 9053.6698
|
||
|
|
81 -154.0884959380 0.250E-03 0.4418467492 0.0155296986 9080.1479
|
||
|
|
82 -154.0885473036 0.252E-03 0.4422095082 0.0155360211 9123.3358
|
||
|
|
83 -154.0885230634 0.250E-03 0.4421929677 0.0155276992 9180.9649
|
||
|
|
84 -154.0884448197 0.256E-03 0.4417536269 0.0155128547 9281.4668
|
||
|
|
85 -154.0884510317 0.253E-03 0.4418179276 0.0155134928 9308.7099
|
||
|
|
86 -154.0884190144 0.252E-03 0.4416651021 0.0155073430 9388.0212
|
||
|
|
87 -154.0884308992 0.249E-03 0.4418034625 0.0155067994 9473.8326
|
||
|
|
88 -154.0884545700 0.248E-03 0.4419326997 0.0155109346 9551.4474
|
||
|
|
89 -154.0884145914 0.248E-03 0.4417198155 0.0155035739 9560.3698
|
||
|
|
90 -154.0884062658 0.245E-03 0.4416660845 0.0155019232 9574.2538
|
||
|
|
91 -154.0884027792 0.243E-03 0.4417524424 0.0154997276 9735.9893
|
||
|
|
92 -154.0884131368 0.240E-03 0.4418995699 0.0154991153 9782.1788
|
||
|
|
93 -154.0884132448 0.238E-03 0.4418415490 0.0155001907 9818.5348
|
||
|
|
94 -154.0884199125 0.235E-03 0.4419276654 0.0154993603 9825.3971
|
||
|
|
95 -154.0884030151 0.233E-03 0.4418513785 0.0154958904 9871.0118
|
||
|
|
96 -154.0884084298 0.231E-03 0.4418916875 0.0154968098 9995.0030
|
||
|
|
97 -154.0883878128 0.229E-03 0.4417767614 0.0154938096 10148.3965
|
||
|
|
100 -154.0884258221 0.224E-03 0.4421458213 0.0154975596 10155.4618
|
||
|
|
101 -154.0884713488 0.226E-03 0.4424779600 0.0155036561 10214.1965
|
||
|
|
103 -154.0884765547 0.224E-03 0.4425690157 0.0155026341 10308.7828
|
||
|
|
104 -154.0884513749 0.223E-03 0.4424032159 0.0154987498 10402.1084
|
||
|
|
105 -154.0884449881 0.221E-03 0.4422986661 0.0154991433 10453.9190
|
||
|
|
106 -154.0884213126 0.220E-03 0.4421203313 0.0154960075 10473.6698
|
||
|
|
107 -154.0884359882 0.218E-03 0.4421969663 0.0154985862 10504.3398
|
||
|
|
108 -154.0884577232 0.217E-03 0.4423102697 0.0155032799 10570.5428
|
||
|
|
109 -154.0884780134 0.216E-03 0.4424932112 0.0155051744 10592.9598
|
||
|
|
110 -154.0884745206 0.214E-03 0.4424047020 0.0155067017 10618.1508
|
||
|
|
111 -154.0885005097 0.214E-03 0.4425362083 0.0155116016 10720.7748
|
||
|
|
112 -154.0884249037 0.207E-03 0.4421392786 0.0154964798 10749.9134
|
||
|
|
113 -154.0884016813 0.206E-03 0.4419500167 0.0154936305 10835.1397
|
||
|
|
114 -154.0883970364 0.205E-03 0.4418880944 0.0154940284 10877.8540
|
||
|
|
115 -154.0884104044 0.203E-03 0.4419555727 0.0154964559 10949.8014
|
||
|
|
118 -154.0883281512 0.205E-03 0.4413532478 0.0154854961 11018.1908
|
||
|
|
119 -154.0883205205 0.203E-03 0.4412807360 0.0154846977 11027.7728
|
||
|
|
120 -154.0882831223 0.205E-03 0.4410077299 0.0154791882 11128.3747
|
||
|
|
122 -154.0883167789 0.203E-03 0.4412134165 0.0154847035 11171.0228
|
||
|
|
123 -154.0883602621 0.206E-03 0.4414905838 0.0154921606 11256.9129
|
||
|
|
124 -154.0883820595 0.205E-03 0.4415661066 0.0154973351 11383.6978
|
||
|
|
125 -154.0883898560 0.204E-03 0.4416237906 0.0154981385 11431.7991
|
||
|
|
126 -154.0884016871 0.203E-03 0.4416712070 0.0155007259 11547.7290
|
||
|
|
127 -154.0884111213 0.201E-03 0.4417835190 0.0155005439 11551.1133
|
||
|
|
128 -154.0884319727 0.201E-03 0.4419204823 0.0155040663 11615.3568
|
||
|
|
131 -154.0883495362 0.197E-03 0.4414112095 0.0154912966 11782.8407
|
||
|
|
135 -154.0883711644 0.195E-03 0.4415207736 0.0154963162 11868.2998
|
||
|
|
136 -154.0884076074 0.197E-03 0.4416996826 0.0155036310 11915.4416
|
||
|
|
137 -154.0884199502 0.196E-03 0.4417863914 0.0155055892 12057.2681
|
||
|
|
138 -154.0884183410 0.195E-03 0.4418271847 0.0155042992 12118.0375
|
||
|
|
141 -154.0884313932 0.194E-03 0.4418530880 0.0155075224 12188.1537
|
||
|
|
142 -154.0884357913 0.193E-03 0.4419009714 0.0155077991 12254.7500
|
||
|
|
143 -154.0884514059 0.192E-03 0.4419762835 0.0155115602 12316.6389
|
||
|
|
144 -154.0884531013 0.191E-03 0.4420584800 0.0155099275 12375.9424
|
||
|
|
146 -154.0884447536 0.190E-03 0.4420836635 0.0155061203 12426.5402
|
||
|
|
147 -154.0884372191 0.189E-03 0.4420195658 0.0155049969 12591.6468
|
||
|
|
149 -154.0884496912 0.189E-03 0.4421642451 0.0155055391 12605.7018
|
||
|
|
150 -154.0884376977 0.188E-03 0.4420886820 0.0155028643 12621.5990
|
||
|
|
151 -154.0884284702 0.187E-03 0.4420236612 0.0155010213 12723.9028
|
||
|
|
152 -154.0883917527 0.189E-03 0.4417358193 0.0154962940 12760.5780
|
||
|
|
153 -154.0884112653 0.189E-03 0.4418542250 0.0154995914 12838.1070
|
||
|
|
154 -154.0884054018 0.188E-03 0.4418071049 0.0154988002 12901.9776
|
||
|
|
155 -154.0884024219 0.187E-03 0.4418237108 0.0154975711 12950.6448
|
||
|
|
156 -154.0883910651 0.186E-03 0.4417791812 0.0154948496 12964.6741
|
||
|
|
157 -154.0883878949 0.185E-03 0.4417951334 0.0154931842 13042.9768
|
||
|
|
158 -154.0883942326 0.183E-03 0.4418279656 0.0154944616 13049.8031
|
||
|
|
159 -154.0883633351 0.185E-03 0.4415939590 0.0154901921 13074.9428
|
||
|
|
160 -154.0883400994 0.185E-03 0.4414747452 0.0154855230 13215.9698
|
||
|
|
162 -154.0883228049 0.184E-03 0.4413903321 0.0154816143 13264.1349
|
||
|
|
163 -154.0883261982 0.183E-03 0.4413915520 0.0154824790 13373.4198
|
||
|
|
165 -154.0883410830 0.182E-03 0.4414850034 0.0154850514 13415.9127
|
||
|
|
167 -154.0883488834 0.176E-03 0.4414779564 0.0154879725 13550.3238
|
||
|
|
170 -154.0883494442 0.172E-03 0.4414763756 0.0154878460 13582.7461
|
||
|
|
171 -154.0883318320 0.172E-03 0.4413650787 0.0154851413 13658.9249
|
||
|
|
172 -154.0883099982 0.173E-03 0.4412030155 0.0154819194 13791.9918
|
||
|
|
175 -154.0883456441 0.171E-03 0.4414319792 0.0154885630 13804.5639
|
||
|
|
176 -154.0883393029 0.171E-03 0.4413548922 0.0154887905 13854.5505
|
||
|
|
177 -154.0883178812 0.171E-03 0.4412155047 0.0154850846 13944.3139
|
||
|
|
179 -154.0883227533 0.169E-03 0.4412582649 0.0154853780 13982.5062
|
||
|
|
181 -154.0883208344 0.167E-03 0.4412153512 0.0154856399 14111.5239
|
||
|
|
183 -154.0883271994 0.166E-03 0.4412470910 0.0154871623 14151.2319
|
||
|
|
184 -154.0883125254 0.165E-03 0.4411582136 0.0154848991 14163.1550
|
||
|
|
185 -154.0883398884 0.167E-03 0.4413777348 0.0154881409 14180.0517
|
||
|
|
186 -154.0883641229 0.168E-03 0.4415523987 0.0154913809 14193.7398
|
||
|
|
188 -154.0883833237 0.167E-03 0.4416300599 0.0154951344 14276.1917
|
||
|
|
189 -154.0883795454 0.166E-03 0.4416089343 0.0154941686 14319.5868
|
||
|
|
190 -154.0883698574 0.165E-03 0.4415385766 0.0154930338 14367.7392
|
||
|
|
191 -154.0883561170 0.165E-03 0.4414463920 0.0154911947 14402.0238
|
||
|
|
192 -154.0883476585 0.165E-03 0.4414203563 0.0154889412 14453.4948
|
||
|
|
193 -154.0883406550 0.164E-03 0.4413073506 0.0154898654 14497.6518
|
||
|
|
194 -154.0883355961 0.163E-03 0.4412813770 0.0154891729 14521.6090
|
||
|
|
195 -154.0883284588 0.162E-03 0.4412294902 0.0154879319 14549.9348
|
||
|
|
196 -154.0883330536 0.162E-03 0.4413027035 0.0154873781 14619.1992
|
||
|
|
197 -154.0883357518 0.161E-03 0.4413226821 0.0154883615 14702.7428
|
||
|
|
199 -154.0883282971 0.158E-03 0.4412660734 0.0154876908 14709.6912
|
||
|
|
200 -154.0883341220 0.157E-03 0.4412363638 0.0154906597 14750.9246
|
||
|
|
201 -154.0883530906 0.157E-03 0.4413305873 0.0154945030 14834.4017
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.3724241 2.594696
|
||
|
|
# Total weight 0.3724241 3.665239
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.205757 GB ] [ VIRT MEM : 19.971764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 68050.532402 s ] [ CPU TIME: 4762584.890798 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 12608892
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.205757 GB ] [ VIRT MEM : 19.971764 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 68050.559615 s ] [ CPU TIME: 4762584.917887 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 12608892
|
||
|
|
* Number of comb teeth 100
|
||
|
|
* pt2_n_tasks_max 384
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
# PT2 weight 0.4998130 2.000748
|
||
|
|
# Total weight 0.4998130 2.826235
|
||
|
|
|
||
|
|
Summary at N_det = 12810966
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ ============================= =============================
|
||
|
|
State 1 State 2
|
||
|
|
# ============ ============================= =============================
|
||
|
|
# E -154.17027754 -154.00907364
|
||
|
|
# Excit. (au) 0.00000000 0.16120390
|
||
|
|
# Excit. (eV) 0.00000000 4.38658330
|
||
|
|
# PT2 -0.07360224 0.00013815 -0.07927234 0.00015658
|
||
|
|
# rPT2 -0.07258258 0.00013623 -0.07806295 0.00015419
|
||
|
|
#
|
||
|
|
# E+PT2 -154.24387978 0.00013815 -154.08834598 0.00015658
|
||
|
|
# E+rPT2 -154.24286012 0.00013623 -154.08713659 0.00015419
|
||
|
|
# Excit. (au) 0.00000000 0.00019537 0.15553380 0.00020881
|
||
|
|
# Excit. (eV) 0.00000000 0.00531624 4.23229187 0.00568194
|
||
|
|
# ============ ============================= =============================
|
||
|
|
|
||
|
|
N_det = 12810966
|
||
|
|
N_states = 2
|
||
|
|
N_sop = 629111
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = -2.725994925733755E-012
|
||
|
|
E = -154.170277540614
|
||
|
|
Variance = 0.414292144536171
|
||
|
|
PT norm = 0.118525575997476
|
||
|
|
PT2 = -7.360223796001120E-002
|
||
|
|
rPT2 = -7.258257528463431E-002
|
||
|
|
E+PT2 = -154.243879778574 +/- 1.381460867612961E-004
|
||
|
|
E+rPT2 = -154.242860115899 +/- 1.362322535365998E-004
|
||
|
|
|
||
|
|
* State 2
|
||
|
|
< S^2 > = 2.605755803737633E-010
|
||
|
|
E = -154.009073639373
|
||
|
|
Variance = 0.441307998311972
|
||
|
|
PT norm = 0.124468947165674
|
||
|
|
PT2 = -7.927234121812780E-002
|
||
|
|
rPT2 = -7.806294950467717E-002
|
||
|
|
E+PT2 = -154.088345980591 +/- 1.565764809032849E-004
|
||
|
|
E+rPT2 = -154.087136588878 +/- 1.541877246786562E-004
|
||
|
|
|
||
|
|
-----
|
||
|
|
Variational Energy difference (au | eV)
|
||
|
|
Delta E = 0.161203901241493 4.38658329680850
|
||
|
|
-----
|
||
|
|
Variational + perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.155533797983376 4.23229186805471
|
||
|
|
-----
|
||
|
|
Variational + renormalized perturbative Energy difference (au | eV)
|
||
|
|
Delta E = 0.155723527021451 4.23745466016413
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -555.560248129535
|
||
|
|
Vee = 148.604239788565
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.947159020315
|
||
|
|
|
||
|
|
State 2
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 98.8385717800406
|
||
|
|
Ven = -554.634082373005
|
||
|
|
Vee = 147.884637892308
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 153.901799061283
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0745 -154.28699830
|
||
|
|
-0.0766 -154.28286951
|
||
|
|
-0.0803 -154.27604016
|
||
|
|
-0.0882 -154.27186034
|
||
|
|
-0.1572 -154.25969765
|
||
|
|
-0.2608 -154.26053771
|
||
|
|
-0.2729 -154.25857071
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
State 2
|
||
|
|
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
-0.0839 -154.11666991 0.17032840 4.63487352
|
||
|
|
-0.0896 -154.12627709 0.15659242 4.26109847
|
||
|
|
-0.1001 -154.13203242 0.14400773 3.91865148
|
||
|
|
-0.1126 -154.14125115 0.13060919 3.55405860
|
||
|
|
-0.1353 -154.13832933 0.12136832 3.30260159
|
||
|
|
-0.1901 -154.11264061 0.14789710 4.02448666
|
||
|
|
-0.2664 -154.10635681 0.15221389 4.14195256
|
||
|
|
=========== =================== =================== ===================
|
||
|
|
|
||
|
|
Wall time: 18:54:59
|
||
|
|
|